def objective(**kwargs):
groups = kwargs["groups"]
hmc_integrators.guess_force_groups(system,
others=groups[0],
nonbonded=groups[1],
fft=groups[2])
integrator = lb_loader.kw_to_int(**kwargs)
simulation = lb_loader.build(testsystem,
integrator,
temperature,
precision=precision,
platform_name=platform_name,
state=state)
integrator.reset_time()
integrator.step(n_steps)
new_state = simulation.context.getState(getPositions=True,
getParameters=True)
print("eff_ns_per_day=%f, eff_dt=%f" %
(integrator.effective_ns_per_day,
integrator.effective_timestep / u.femtoseconds))
results = dict(
n_steps=n_steps,
intname=integrator.__class__.__name__,
effective_ns_per_day=integrator.effective_ns_per_day,
acceptance_rate=integrator.acceptance_rate,
effective_timestep=integrator.effective_timestep / u.femtoseconds,
time_per_step=integrator.time_per_step,
)
print(results)
return results, new_state
def objective(**kwargs):
groups = kwargs["groups"]
hmc_integrators.guess_force_groups(system, others=groups[0], nonbonded=groups[1], fft=groups[2])
integrator = lb_loader.kw_to_int(**kwargs)
simulation = lb_loader.build(testsystem, integrator, temperature, precision=precision, platform_name=platform_name, state=state)
integrator.reset_time()
integrator.step(n_steps)
new_state = simulation.context.getState(getPositions=True, getParameters=True)
print("eff_ns_per_day=%f, eff_dt=%f" % (integrator.effective_ns_per_day, integrator.effective_timestep / u.femtoseconds))
results = dict(
n_steps=n_steps,
intname=integrator.__class__.__name__,
effective_ns_per_day=integrator.effective_ns_per_day,
acceptance_rate=integrator.acceptance_rate,
effective_timestep=integrator.effective_timestep / u.femtoseconds,
time_per_step=integrator.time_per_step,
)
print(results)
return results, new_state
def set_respa(system, scheme):
"""INPLACE on system!"""
if len(scheme.values()) == 1:
hmc_integrators.guess_force_groups(system, nonbonded=0, fft=0, others=0)
groups = [(0, 1)]
if len(scheme.values()) == 2:
hmc_integrators.guess_force_groups(system, nonbonded=0, fft=1, others=0)
groups = [(0, scheme["others"]), (1, scheme["nonbonded"])]
if len(scheme.values()) == 3:
hmc_integrators.guess_force_groups(system, nonbonded=1, fft=2, others=0)
groups = [(0, scheme["others"]), (1, scheme["nonbonded"]), (2, scheme["fft"])]
return groups
testsystem = testsystems.DHFRExplicit(rigid_water=False, constraints=None)
system, topology, positions = testsystem.system, testsystem.topology, testsystem.positions
platform = mm.Platform.getPlatformByName('CUDA')
properties = {'CudaPrecision': "single"}
temperature = 1 * u.kelvin
timestep = 1.0 * u.femtoseconds
steps = 5000
#hmc_integrators.guess_force_groups(system, nonbonded=0, others=1, fft=0)
#groups = [(0, 1), (1, 4)]
hmc_integrators.guess_force_groups(system, nonbonded=0, others=0, fft=0)
groups = [(0, 1)]
integrator = mm.MTSIntegrator(timestep, groups)
simulation = app.Simulation(topology, system, integrator, platform=platform, platformProperties=properties)
simulation.context.setPositions(positions)
simulation.context.setVelocitiesToTemperature(temperature)
integrator.step(1)
t0 = time.time()
integrator.step(steps)
dt = time.time() - t0
outer_per_day = steps / dt * 60 * 60 * 24
def load(sysname):
cutoff = 0.9 * u.nanometers
temperature = 300. * u.kelvin
langevin_timestep = 0.5 * u.femtoseconds
timestep = 2 * u.femtoseconds
equil_steps = 40000
groups = [(0, 1)]
steps_per_hmc = 25
if sysname == "chargedljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(
charge=0.15 * u.elementary_charge)
if sysname == "chargedswitchedljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(
charge=0.15 * u.elementary_charge,
switch_width=0.34 * u.nanometers)
if sysname == "chargedlongljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(
cutoff=1.333 * u.nanometers, charge=0.15 * u.elementary_charge)
if sysname == "chargedswitchedlongljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(
cutoff=1.333 * u.nanometers,
charge=0.15 * u.elementary_charge,
switch_width=0.34 * u.nanometers)
if sysname == "chargedswitchedaccuratelongljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(
cutoff=1.333 * u.nanometers,
charge=0.15 * u.elementary_charge,
switch_width=0.34 * u.nanometers,
ewaldErrorTolerance=5E-5)
if sysname == "chargedswitchedaccurateljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(
charge=0.15 * u.elementary_charge,
switch_width=0.34 * u.nanometers,
ewaldErrorTolerance=5E-5)
if sysname == "ljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj()
if sysname == "longljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(
cutoff=1.333 * u.nanometers)
if sysname == "shortljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(
cutoff=0.90 * u.nanometers)
if sysname == "shiftedljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(
shift=True)
if sysname == "switchedljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(
switch_width=0.34 * u.nanometers)
if sysname == "switchedshortljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(
cutoff=0.90 * u.nanometers, switch_width=0.34 * u.nanometers)
if sysname == "cluster":
testsystem = testsystems.LennardJonesCluster(nx=8, ny=8, nz=8)
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=0)
groups = [(0, 1)]
temperature = 25. * u.kelvin
timestep = 40 * u.femtoseconds
if sysname == "shortbigcluster":
testsystem = testsystems.LennardJonesCluster(nx=20,
ny=20,
nz=20,
cutoff=0.75 *
u.nanometers)
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=0)
groups = [(0, 1)]
temperature = 25. * u.kelvin
timestep = 10 * u.femtoseconds
if sysname == "switchedshortbigcluster":
testsystem = testsystems.LennardJonesCluster(
nx=20,
ny=20,
nz=20,
cutoff=0.75 * u.nanometers,
switch_width=0.1 * u.nanometers)
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=0)
groups = [(0, 1)]
temperature = 25. * u.kelvin
timestep = 10 * u.femtoseconds
if sysname == "bigcluster":
testsystem = testsystems.LennardJonesCluster(nx=20,
ny=20,
nz=20,
cutoff=1.25 *
u.nanometers)
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=0)
groups = [(0, 1)]
temperature = 25. * u.kelvin
timestep = 10 * u.femtoseconds
if sysname == "shortcluster":
testsystem = testsystems.LennardJonesCluster(nx=8,
ny=8,
nz=8,
cutoff=0.75 *
u.nanometers)
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=0)
groups = [(0, 1)]
temperature = 25. * u.kelvin
timestep = 40 * u.femtoseconds
if sysname == "shortwater":
testsystem = testsystems.WaterBox(
box_edge=3.18 * u.nanometers,
cutoff=0.9 * u.nanometers,
switch_width=None) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "shortswitchedwater":
testsystem = testsystems.WaterBox(
box_edge=3.18 * u.nanometers,
cutoff=0.9 * u.nanometers,
switch_width=3.0 * u.angstroms) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "water":
testsystem = testsystems.WaterBox(
box_edge=3.18 * u.nanometers,
cutoff=1.1 * u.nanometers,
switch_width=None) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "switchedwater":
testsystem = testsystems.WaterBox(
box_edge=3.18 * u.nanometers,
cutoff=1.1 * u.nanometers,
switch_width=3.0 * u.angstroms) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "switchedaccuratewater":
testsystem = testsystems.WaterBox(
box_edge=3.18 * u.nanometers,
cutoff=1.1 * u.nanometers,
switch_width=3.0 * u.angstroms,
ewaldErrorTolerance=5E-5) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(
system, nonbonded=0, fft=1, others=0) # We may want to try reduce
if sysname == "switchedaccurateflexiblewater":
testsystem = testsystems.WaterBox(
box_edge=3.18 * u.nanometers,
cutoff=1.1 * u.nanometers,
switch_width=3.0 * u.angstroms,
ewaldErrorTolerance=5E-5,
constrained=False) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
# Using these groups for hyperopt-optimal RESPA integrators
#hmc_integrators.guess_force_groups(system, nonbonded=0, others=1, fft=0)
hmc_integrators.guess_force_groups(system,
nonbonded=1,
others=1,
fft=0)
equil_steps = 100000
langevin_timestep = 0.25 * u.femtoseconds
if sysname == "switchedaccuratebigflexiblewater":
testsystem = testsystems.WaterBox(
box_edge=10.0 * u.nanometers,
cutoff=1.1 * u.nanometers,
switch_width=3.0 * u.angstroms,
ewaldErrorTolerance=5E-5,
constrained=False) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
# Using these groups for hyperopt-optimal RESPA integrators
hmc_integrators.guess_force_groups(system,
nonbonded=1,
others=0,
fft=1)
equil_steps = 100000
langevin_timestep = 0.1 * u.femtoseconds
if sysname == "switchedaccuratestiffflexiblewater":
testsystem = testsystems.WaterBox(
box_edge=3.18 * u.nanometers,
cutoff=1.1 * u.nanometers,
switch_width=3.0 * u.angstroms,
ewaldErrorTolerance=5E-5,
constrained=False) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
# Using these groups for hyperopt-optimal RESPA integrators
#hmc_integrators.guess_force_groups(system, nonbonded=0, others=1, fft=0)
hmc_integrators.guess_force_groups(system,
nonbonded=1,
others=1,
fft=0)
equil_steps = 100000
langevin_timestep = 0.25 * u.femtoseconds
FACTOR = 10.0
# Make bonded terms stiffer to highlight RESPA advantage
for force in system.getForces():
if type(force) == mm.HarmonicBondForce:
for i in range(force.getNumBonds()):
(a0, a1, length, strength) = force.getBondParameters(i)
force.setBondParameters(i, a0, a1, length,
strength * FACTOR)
elif type(force) == mm.HarmonicAngleForce:
for i in range(force.getNumAngles()):
(a0, a1, a2, length,
strength) = force.getAngleParameters(i)
force.setAngleParameters(i, a0, a1, a2, length,
strength * FACTOR)
if sysname == "switchedaccuratenptwater":
testsystem = testsystems.WaterBox(
box_edge=3.18 * u.nanometers,
cutoff=1.1 * u.nanometers,
switch_width=3.0 * u.angstroms,
ewaldErrorTolerance=5E-5) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
system.addForce(
mm.MonteCarloBarostat(1.0 * u.atmospheres, temperature, 1))
if sysname == "longswitchedwater":
testsystem = testsystems.WaterBox(
box_edge=3.18 * u.nanometers,
cutoff=1.5 * u.nanometers,
switch_width=3.0 * u.angstroms) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "rfwater":
testsystem = testsystems.WaterBox(
box_edge=3.18 * u.nanometers,
cutoff=1.1 * u.nanometers,
nonbondedMethod=app.CutoffPeriodic,
switch_width=None) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "switchedrfwater":
testsystem = testsystems.WaterBox(
box_edge=3.18 * u.nanometers,
cutoff=1.1 * u.nanometers,
nonbondedMethod=app.CutoffPeriodic,
switch_width=3.0 * u.angstroms) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "longswitchedrfwater":
testsystem = testsystems.WaterBox(
box_edge=3.18 * u.nanometers,
cutoff=1.5 * u.nanometers,
nonbondedMethod=app.CutoffPeriodic,
switch_width=3.0 * u.angstroms) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "density":
system, positions = load_lb(hydrogenMass=3.0 * u.amu)
hmc_integrators.guess_force_groups(system,
nonbonded=1,
fft=1,
others=0)
groups = [(0, 4), (1, 1)]
timestep = 2.0 * u.femtoseconds
if sysname == "dhfr":
testsystem = testsystems.DHFRExplicit(nonbondedCutoff=1.1 *
u.nanometers,
nonbondedMethod=app.PME,
switch_width=2.0 * u.angstroms,
ewaldErrorTolerance=5E-5)
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system,
nonbonded=1,
fft=2,
others=0)
groups = [(0, 4), (1, 2), (2, 1)]
timestep = 0.75 * u.femtoseconds
equil_steps = 10000
if sysname == "src":
testsystem = testsystems.SrcExplicit(nonbondedCutoff=1.1 *
u.nanometers,
nonbondedMethod=app.PME,
switch_width=2.0 * u.angstroms,
ewaldErrorTolerance=5E-5)
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system,
nonbonded=1,
fft=1,
others=0)
groups = [(0, 2), (1, 1)]
timestep = 0.25 * u.femtoseconds
equil_steps = 1000
if sysname == "ho":
K = 90.0 * u.kilocalories_per_mole / u.angstroms**2
mass = 39.948 * u.amu
timestep = np.sqrt(mass / K) * 0.4
testsystem = testsystems.HarmonicOscillatorArray()
system, positions = testsystem.system, testsystem.positions
groups = [(0, 1)]
if sysname == "customho":
timestep = 1000.0 * u.femtoseconds
testsystem = testsystems.CustomExternalForcesTestSystem()
system, positions = testsystem.system, testsystem.positions
groups = [(0, 1)]
if sysname == "customsplitho":
timestep = 1000.0 * u.femtoseconds
energy_expressions = ("0.75 * (x^2 + y^2 + z^2)",
"0.25 * (x^2 + y^2 + z^2)")
testsystem = testsystems.CustomExternalForcesTestSystem(
energy_expressions=energy_expressions)
system, positions = testsystem.system, testsystem.positions
groups = [(0, 2), (1, 1)]
if sysname == "alanine":
testsystem = testsystems.AlanineDipeptideImplicit()
system, positions = testsystem.system, testsystem.positions
groups = [(0, 2), (1, 1)]
timestep = 2.0 * u.femtoseconds
hmc_integrators.guess_force_groups(system, nonbonded=1, others=0)
#remove_cmm(system) # Unrolled shouldn't need this
equil_steps = 10000
if sysname == "alanineexplicit":
testsystem = testsystems.AlanineDipeptideExplicit(
cutoff=1.1 * u.nanometers,
switch_width=2 * u.angstrom,
ewaldErrorTolerance=5E-5)
system, positions = testsystem.system, testsystem.positions
#groups = [(0, 2), (1, 1), (2, 1)]
#groups = [(0, 2), (1, 1)]
timestep = 1.0 * u.femtoseconds
#hmc_integrators.guess_force_groups(system, nonbonded=1, others=0, fft=2)
#hmc_integrators.guess_force_groups(system, nonbonded=0, others=0, fft=1)
groups = [(0, 1), (1, 2)]
hmc_integrators.guess_force_groups(system,
nonbonded=0,
others=1,
fft=0)
#remove_cmm(system) # Unrolled doesn't need this
equil_steps = 4000
# guess force groups
if "ljbox" in sysname:
timestep = 25 * u.femtoseconds
temperature = 25. * u.kelvin
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=0, fft=1)
groups = [(0, 2), (1, 1)]
equil_steps = 10000
steps_per_hmc = 15
if sysname == "amoeba":
testsystem = testsystems.AMOEBAIonBox()
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system,
nonbonded=0,
fft=1,
others=0)
return system, positions, groups, temperature, timestep, langevin_timestep, testsystem, equil_steps, steps_per_hmc
import lb_loader
import simtk.openmm.app as app
import numpy as np
import pandas as pd
import simtk.openmm as mm
from simtk import unit as u
from openmmtools import hmc_integrators, testsystems
pd.set_option('display.width', 1000)
n_steps = 3000
temperature = 300. * u.kelvin
hydrogenMass = 3.0 * u.amu
system, positions = lb_loader.load_amoeba()
hmc_integrators.guess_force_groups(system, multipole=2)
#system, positions = lb_loader.load_lb(hydrogenMass=hydrogenMass)
#hmc_integrators.guess_force_groups(system, nonbonded=1, fft=1, others=0)
integrator = mm.LangevinIntegrator(temperature, 1.0 / u.picoseconds, 0.25 * u.femtoseconds)
context = mm.Context(system, integrator)
context.setPositions(positions)
context.setVelocitiesToTemperature(temperature)
integrator.step(1000)
positions = context.getState(getPositions=True).getPositions()
state = context.getState(getEnergy=True)
energy = state.getPotentialEnergy() + state.getKineticEnergy()
energy, state.getPotentialEnergy(), state.getKineticEnergy()
import lb_loader
import numpy as np
import pandas as pd
import simtk.openmm as mm
from simtk import unit as u
from openmmtools import hmc_integrators, testsystems
collision_rate = 1.0 / u.picoseconds
n_steps = 1500
temperature = 300. * u.kelvin
system, positions = lb_loader.load_lb()
hmc_integrators.guess_force_groups(system)
positions = lb_loader.pre_equil(system, positions, temperature)
def test_hmc(timestep, steps_per_hmc):
timestep = timestep * u.femtoseconds
integrator = hmc_integrators.GHMC2(temperature, steps_per_hmc, timestep)
context = mm.Context(system, integrator)
context.setPositions(positions)
context.setVelocitiesToTemperature(temperature)
integrator.step(n_steps)
return integrator.acceptance_rate
timestep_list = np.linspace(1.5, 2.25, 3)
steps_per_hmc_list = np.array([5, 10, 25])
#steps_per_hmc_list = np.array([10, 5, 25])
data = []
for i, timestep in enumerate(timestep_list):
for j, steps_per_hmc in enumerate(steps_per_hmc_list):
positions, boxes, state = lb_loader.equilibrate(testsystem, temperature, langevin_timestep, steps=equil_steps, minimize=True, use_hmc=False, precision=precision, platform_name=platform_name) int_args = dict( temperature = temperature, timestep = 1.0, steps_per_hmc = 1, collision_rate = 1.0 / u.picoseconds, extra_chances = 0, group0_iterations = 2, groups=(0,1,1), ) collision_rate = int_args["collision_rate"] groups = int_args["groups"] hmc_integrators.guess_force_groups(system, others=groups[0], nonbonded=groups[1], fft=groups[2]) steps = 1000 integrator = lb_loader.kw_to_int(**int_args) #integrator = integrators.HMCIntegrator(temperature=temperature, nsteps=steps_per_hmc, timestep=timestep) #integrator = hmc_integrators.GHMCIntegrator(temperature=temperature, steps_per_hmc=steps_per_hmc, timestep=timestep, collision_rate=collision_rate) #temperature = int_args["temperature"] #steps_per_hmc = int_args["steps_per_hmc"] #timestep = int_args["timestep"] groups = [(0, 1)] extra_chances = 1 #collision_rate = None integrator = hmc_integrators.GHMCIntegrator(temperature=temperature, steps_per_hmc=steps_per_hmc, timestep=timestep, collision_rate=collision_rate) #integrator = hmc_integrators.GHMCRESPAIntegrator(temperature, steps_per_hmc=steps_per_hmc, timestep=timestep, groups=groups)
def load(sysname):
cutoff = 0.9 * u.nanometers
temperature = 300. * u.kelvin
langevin_timestep = 0.5 * u.femtoseconds
timestep = 2 * u.femtoseconds
equil_steps = 40000
groups = [(0, 1)]
steps_per_hmc = 25
if sysname == "chargedljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(charge=0.15*u.elementary_charge)
if sysname == "chargedswitchedljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(charge=0.15*u.elementary_charge, switch_width=0.34*u.nanometers)
if sysname == "chargedlongljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(cutoff=1.333*u.nanometers, charge=0.15*u.elementary_charge)
if sysname == "chargedswitchedlongljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(cutoff=1.333*u.nanometers, charge=0.15*u.elementary_charge, switch_width=0.34*u.nanometers)
if sysname == "chargedswitchedaccuratelongljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(cutoff=1.333*u.nanometers, charge=0.15*u.elementary_charge, switch_width=0.34*u.nanometers, ewaldErrorTolerance=5E-5)
if sysname == "chargedswitchedaccurateljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(charge=0.15*u.elementary_charge, switch_width=0.34*u.nanometers, ewaldErrorTolerance=5E-5)
if sysname == "ljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj()
if sysname == "longljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(cutoff=1.333*u.nanometers)
if sysname == "shortljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(cutoff=0.90*u.nanometers)
if sysname == "shiftedljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(shift=True)
if sysname == "switchedljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(switch_width=0.34*u.nanometers)
if sysname == "switchedshortljbox":
testsystem, system, positions, timestep, langevin_timestep = load_lj(cutoff=0.90*u.nanometers, switch_width=0.34*u.nanometers)
if sysname == "cluster":
testsystem = testsystems.LennardJonesCluster(nx=8, ny=8, nz=8)
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=0)
groups = [(0, 1)]
temperature = 25. * u.kelvin
timestep = 40 * u.femtoseconds
if sysname == "shortbigcluster":
testsystem = testsystems.LennardJonesCluster(nx=20, ny=20, nz=20, cutoff=0.75*u.nanometers)
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=0)
groups = [(0, 1)]
temperature = 25. * u.kelvin
timestep = 10 * u.femtoseconds
if sysname == "switchedshortbigcluster":
testsystem = testsystems.LennardJonesCluster(nx=20, ny=20, nz=20, cutoff=0.75*u.nanometers, switch_width=0.1*u.nanometers)
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=0)
groups = [(0, 1)]
temperature = 25. * u.kelvin
timestep = 10 * u.femtoseconds
if sysname == "bigcluster":
testsystem = testsystems.LennardJonesCluster(nx=20, ny=20, nz=20, cutoff=1.25*u.nanometers)
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=0)
groups = [(0, 1)]
temperature = 25. * u.kelvin
timestep = 10 * u.femtoseconds
if sysname == "shortcluster":
testsystem = testsystems.LennardJonesCluster(nx=8, ny=8, nz=8, cutoff=0.75*u.nanometers)
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=0)
groups = [(0, 1)]
temperature = 25. * u.kelvin
timestep = 40 * u.femtoseconds
if sysname == "shortwater":
testsystem = testsystems.WaterBox(box_edge=3.18 * u.nanometers, cutoff=0.9*u.nanometers, switch_width=None) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "shortswitchedwater":
testsystem = testsystems.WaterBox(box_edge=3.18 * u.nanometers, cutoff=0.9*u.nanometers, switch_width=3.0*u.angstroms) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "water":
testsystem = testsystems.WaterBox(box_edge=3.18 * u.nanometers, cutoff=1.1*u.nanometers, switch_width=None) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "switchedwater":
testsystem = testsystems.WaterBox(box_edge=3.18 * u.nanometers, cutoff=1.1*u.nanometers, switch_width=3.0*u.angstroms) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "switchedaccuratewater":
testsystem = testsystems.WaterBox(box_edge=3.18 * u.nanometers, cutoff=1.1*u.nanometers, switch_width=3.0*u.angstroms, ewaldErrorTolerance=5E-5) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=0, fft=1, others=0) # We may want to try reduce
if sysname == "switchedaccurateflexiblewater":
testsystem = testsystems.WaterBox(box_edge=3.18 * u.nanometers, cutoff=1.1*u.nanometers, switch_width=3.0*u.angstroms, ewaldErrorTolerance=5E-5, constrained=False) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
# Using these groups for hyperopt-optimal RESPA integrators
#hmc_integrators.guess_force_groups(system, nonbonded=0, others=1, fft=0)
hmc_integrators.guess_force_groups(system, nonbonded=1, others=1, fft=0)
equil_steps = 100000
langevin_timestep = 0.25 * u.femtoseconds
if sysname == "switchedaccuratebigflexiblewater":
testsystem = testsystems.WaterBox(box_edge=10.0 * u.nanometers, cutoff=1.1*u.nanometers, switch_width=3.0*u.angstroms, ewaldErrorTolerance=5E-5, constrained=False) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
# Using these groups for hyperopt-optimal RESPA integrators
hmc_integrators.guess_force_groups(system, nonbonded=1, others=0, fft=1)
equil_steps = 100000
langevin_timestep = 0.1 * u.femtoseconds
if sysname == "switchedaccuratestiffflexiblewater":
testsystem = testsystems.WaterBox(box_edge=3.18 * u.nanometers, cutoff=1.1*u.nanometers, switch_width=3.0*u.angstroms, ewaldErrorTolerance=5E-5, constrained=False) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
# Using these groups for hyperopt-optimal RESPA integrators
#hmc_integrators.guess_force_groups(system, nonbonded=0, others=1, fft=0)
hmc_integrators.guess_force_groups(system, nonbonded=1, others=1, fft=0)
equil_steps = 100000
langevin_timestep = 0.25 * u.femtoseconds
FACTOR = 10.0
# Make bonded terms stiffer to highlight RESPA advantage
for force in system.getForces():
if type(force) == mm.HarmonicBondForce:
for i in range(force.getNumBonds()):
(a0, a1, length, strength) = force.getBondParameters(i)
force.setBondParameters(i, a0, a1, length, strength * FACTOR)
elif type(force) == mm.HarmonicAngleForce:
for i in range(force.getNumAngles()):
(a0, a1, a2, length, strength) = force.getAngleParameters(i)
force.setAngleParameters(i, a0, a1, a2, length, strength * FACTOR)
if sysname == "switchedaccuratenptwater":
testsystem = testsystems.WaterBox(box_edge=3.18 * u.nanometers, cutoff=1.1*u.nanometers, switch_width=3.0*u.angstroms, ewaldErrorTolerance=5E-5) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
system.addForce(mm.MonteCarloBarostat(1.0 * u.atmospheres, temperature, 1))
if sysname == "longswitchedwater":
testsystem = testsystems.WaterBox(box_edge=3.18 * u.nanometers, cutoff=1.5*u.nanometers, switch_width=3.0*u.angstroms) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "rfwater":
testsystem = testsystems.WaterBox(box_edge=3.18 * u.nanometers, cutoff=1.1*u.nanometers, nonbondedMethod=app.CutoffPeriodic, switch_width=None) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "switchedrfwater":
testsystem = testsystems.WaterBox(box_edge=3.18 * u.nanometers, cutoff=1.1*u.nanometers, nonbondedMethod=app.CutoffPeriodic, switch_width=3.0*u.angstroms) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "longswitchedrfwater":
testsystem = testsystems.WaterBox(box_edge=3.18 * u.nanometers, cutoff=1.5*u.nanometers, nonbondedMethod=app.CutoffPeriodic, switch_width=3.0*u.angstroms) # Around 1060 molecules of water
system, positions = testsystem.system, testsystem.positions
if sysname == "density":
system, positions = load_lb(hydrogenMass=3.0 * u.amu)
hmc_integrators.guess_force_groups(system, nonbonded=1, fft=1, others=0)
groups = [(0, 4), (1, 1)]
timestep = 2.0 * u.femtoseconds
if sysname == "dhfr":
testsystem = testsystems.DHFRExplicit(nonbondedCutoff=1.1*u.nanometers, nonbondedMethod=app.PME, switch_width=2.0*u.angstroms, ewaldErrorTolerance=5E-5)
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=1, fft=2, others=0)
groups = [(0, 4), (1, 2), (2, 1)]
timestep = 0.75 * u.femtoseconds
equil_steps = 10000
if sysname == "src":
testsystem = testsystems.SrcExplicit(nonbondedCutoff=1.1*u.nanometers, nonbondedMethod=app.PME, switch_width=2.0*u.angstroms, ewaldErrorTolerance=5E-5)
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=1, fft=1, others=0)
groups = [(0, 2), (1, 1)]
timestep = 0.25 * u.femtoseconds
equil_steps = 1000
if sysname == "ho":
K = 90.0 * u.kilocalories_per_mole / u.angstroms**2
mass = 39.948 * u.amu
timestep = np.sqrt(mass / K) * 0.4
testsystem = testsystems.HarmonicOscillatorArray()
system, positions = testsystem.system, testsystem.positions
groups = [(0, 1)]
if sysname == "customho":
timestep = 1000.0 * u.femtoseconds
testsystem = testsystems.CustomExternalForcesTestSystem()
system, positions = testsystem.system, testsystem.positions
groups = [(0, 1)]
if sysname == "customsplitho":
timestep = 1000.0 * u.femtoseconds
energy_expressions = ("0.75 * (x^2 + y^2 + z^2)", "0.25 * (x^2 + y^2 + z^2)")
testsystem = testsystems.CustomExternalForcesTestSystem(energy_expressions=energy_expressions)
system, positions = testsystem.system, testsystem.positions
groups = [(0, 2), (1, 1)]
if sysname == "alanine":
testsystem = testsystems.AlanineDipeptideImplicit()
system, positions = testsystem.system, testsystem.positions
groups = [(0, 2), (1, 1)]
timestep = 2.0 * u.femtoseconds
hmc_integrators.guess_force_groups(system, nonbonded=1, others=0)
#remove_cmm(system) # Unrolled shouldn't need this
equil_steps = 10000
if sysname == "alanineexplicit":
testsystem = testsystems.AlanineDipeptideExplicit(cutoff=1.1*u.nanometers, switch_width=2*u.angstrom, ewaldErrorTolerance=5E-5)
system, positions = testsystem.system, testsystem.positions
#groups = [(0, 2), (1, 1), (2, 1)]
#groups = [(0, 2), (1, 1)]
timestep = 1.0 * u.femtoseconds
#hmc_integrators.guess_force_groups(system, nonbonded=1, others=0, fft=2)
#hmc_integrators.guess_force_groups(system, nonbonded=0, others=0, fft=1)
groups = [(0, 1), (1, 2)]
hmc_integrators.guess_force_groups(system, nonbonded=0, others=1, fft=0)
#remove_cmm(system) # Unrolled doesn't need this
equil_steps = 4000
# guess force groups
if "ljbox" in sysname:
timestep = 25 * u.femtoseconds
temperature = 25. * u.kelvin
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=0, fft=1)
groups = [(0, 2), (1, 1)]
equil_steps = 10000
steps_per_hmc = 15
if sysname == "amoeba":
testsystem = testsystems.AMOEBAIonBox()
system, positions = testsystem.system, testsystem.positions
hmc_integrators.guess_force_groups(system, nonbonded=0, fft=1, others=0)
return system, positions, groups, temperature, timestep, langevin_timestep, testsystem, equil_steps, steps_per_hmc
import lb_loader
import simtk.openmm.app as app
import numpy as np
import pandas as pd
import simtk.openmm as mm
from simtk import unit as u
from openmmtools import hmc_integrators, testsystems
pd.set_option('display.width', 1000)
n_steps = 3000
temperature = 300. * u.kelvin
hydrogenMass = 3.0 * u.amu
system, positions = lb_loader.load_amoeba()
hmc_integrators.guess_force_groups(system, multipole=2)
#system, positions = lb_loader.load_lb(hydrogenMass=hydrogenMass)
#hmc_integrators.guess_force_groups(system, nonbonded=1, fft=1, others=0)
integrator = mm.LangevinIntegrator(temperature, 1.0 / u.picoseconds,
0.25 * u.femtoseconds)
context = mm.Context(system, integrator)
context.setPositions(positions)
context.setVelocitiesToTemperature(temperature)
integrator.step(1000)
positions = context.getState(getPositions=True).getPositions()
state = context.getState(getEnergy=True)
energy = state.getPotentialEnergy() + state.getKineticEnergy()
energy, state.getPotentialEnergy(), state.getKineticEnergy()
int_args = dict(
temperature=temperature,
timestep=1.0,
steps_per_hmc=1,
collision_rate=1.0 / u.picoseconds,
extra_chances=0,
group0_iterations=2,
groups=(0, 1, 1),
)
collision_rate = int_args["collision_rate"]
groups = int_args["groups"]
hmc_integrators.guess_force_groups(system,
others=groups[0],
nonbonded=groups[1],
fft=groups[2])
steps = 1000
integrator = lb_loader.kw_to_int(**int_args)
#integrator = integrators.HMCIntegrator(temperature=temperature, nsteps=steps_per_hmc, timestep=timestep)
#integrator = hmc_integrators.GHMCIntegrator(temperature=temperature, steps_per_hmc=steps_per_hmc, timestep=timestep, collision_rate=collision_rate)
#temperature = int_args["temperature"]
#steps_per_hmc = int_args["steps_per_hmc"]
#timestep = int_args["timestep"]
groups = [(0, 1)]
extra_chances = 1
#collision_rate = None
integrator = hmc_integrators.GHMCIntegrator(temperature=temperature,