def run_rfe():
pdb = AbFile('systems/ptp1b-l1-l2-complex.pdb', tag='pdb')
top = AbFile('systems/ptp1b-l1-l2-complex.top', tag='topology')
tag = AbFile('systems/ptp1b-l1-l2-tags.pdb', tag='alchemicaltags')
cor = AbFile('systems/ptp1b-l1-l2-complex.inpcrd', tag='coordinate')
system = System(name='ptp1b-l1-l2', files=[pdb, top, tag, cor])
p = Protocol(clone_settings=False)
for step, numsteps in zip(Rfe.steps, [5000, 50000]):
rfe = Simulation()
rfe.system = system
rfe.engine = 'namd_mpi'
rfe.cores = 32
rfe.cutoff = 12.0
rfe.switchdist = 10.0
rfe.pairlistdist = 13.5
rfe.numminsteps = 5000
rfe.numsteps = numsteps
rfe.add_input_file(step, is_executable_argument=True)
rfe.add_ensemble('replica', range(1))
# to increase the number of EnTK tasks: change the lambdawindow parameter
rfe.add_ensemble('lambdawindow', [1.])
p.append(rfe)
ht = Runner('bw_aprun', comm_server=('two.radical-project.org', 33158))
ht.add_protocol(p)
ht.run(walltime=480, queue='high')
def run_afe():
system = System(prefix='systems/dov-wt')
afe = Simulation()
afe.system = system
afe.engine = 'namd'
afe.cores = 2
afe.numminsteps = 10
afe.numsteps = 10
afe.add_input_file(Afe.step0, is_executable_argument=True)
afe.add_input_file('inputs/restraint.in', is_executable_argument=False)
afe.add_ensemble('replica', range(2))
afe.add_ensemble('lambdawindow', [0.0, 1.0])
afe.cutoff = 12.0
afe.switchdist = 10.0
afe.pairlistdist = 13.5
afe.k1 = 10
afe.k2 = 500
ht = Runner(comm_server=('two.radical-project.org', 33146))
ht.add_protocol(afe)
ht.run(walltime=1000)
def run_rfe():
pdb = AbFile('complex.pdb', tag='pdb')
top = AbFile('complex.prmtop', tag='topology')
tag = AbFile('tags.pdb', tag='alchemicaltags')
cor = AbFile('complex.inpcrd', tag='coordinate')
system = System(name='1z3f-l08-l11', files=[pdb, top, tag, cor])
p = Protocol(clone_settings=False)
min, run = Rfe.steps
for step, numsteps in zip([min, run, run, run, run, run],
[100, 500, 1000, 1000, 1000, 10000, 8000000]):
rfe = Simulation()
rfe.system = system
rfe.engine = 'namd'
rfe.processes = 8
rfe.threads_per_process = 16
rfe.cutoff = 10.0
rfe.switchdist = 8.0
rfe.pairlistdist = 11.5
rfe.numsteps = numsteps
rfe.watermodel = 'tip4'
rfe.add_input_file(step, is_executable_argument=True)
rfe.add_ensemble('replica', range(3))
# to increase the number of EnTK tasks: change the lambdawindow parameter
rfe.add_ensemble('lambdawindow', np.linspace(0, 1, 13))
p.append(rfe)
ht = Runner('titan_aprun')
ht.add_protocol(p)
ht.run(walltime=720)
# define protocol:
p0 = Protocol()
# define step 0:
s0 = Simulation(name='minimizer')
s0.engine = 'namd'
s0.processes = 32
s0.threads_per_process = 1
s0.add_ensemble('replica', range(5))
s0.add_ensemble('lambdawindow', [1.00, 0.50, 0.00])
s0.add_input_file("default_configs/rfe/54353507-54150798/eq0.conf",
is_executable_argument=True)
s0.system = system
s0.cutoff = 12.0
s0.switchdist = 10.0
s0.pairlistdist = 13.5
s0.numsteps = 1000
# append step 0 to protocol:
p0.append(s0)
# define step 1:
s1 = Simulation(name='equilibrate1')
s1.engine = 'namd'
s1.processes = 32
s1.threads_per_process = 1
s1.add_ensemble('replica', range(5))
s1.add_ensemble('lambdawindow', [1.00, 0.50, 0.00])
s1.add_input_file("default_configs/rfe/54353507-54150798/eq1.conf",
# Load systems
systems = list()
# Create protocol
esm = Protocol(clone_settings=False)
# Create simulations and add them to the protocol
for step, numsteps in zip(Esmacs.steps, Esmacs.numsteps):
sim = Simulation()
sim.engine = 'namd_openmp_cuda'
sim.cutoff = 10.0
sim.switchingdist = 8.0
sim.pairlistdist = 11.5
sim.water_model = 'tip4'
# This is present in step 3 only.
sim.numsmallsteps = 20000
sim.numsteps = numsteps
sim.add_input_file(step, is_executable_argument=True)
sim.add_ensemble('replica', range(25))
sim.add_ensemble('system', systems)
esm.append(sim)
top = AbFile(folder + "complex.prmtop",
tag='topology').with_prefix(name)
coord = AbFile(folder + "complex.rst7",
tag='coordinate').with_prefix(name)
rest = AbFile(rest_folder + "restraint_1.0.in",
tag='restraint',
needs_copying=True).with_prefix(name)
tags = AbFile(folder + "tags.pdb",
tag='alchemicaltags').with_prefix(name).with_prefix(name)
systems.append(System(name, files=[pdb, top, coord, rest, tags]))
sim = Simulation()
sim.engine = 'dummy' # This *forces* the core count to 1, non mpi.
sim.cutoff = 12.0
sim.pairlistdist = 13.5
sim.switchdist = 10.0
sim.numsteps = Afe.numsteps[0]
sim.add_ensemble('replica', values=range(5))
sim.add_ensemble('system', values=systems)
sim.add_ensemble(
'lambdawindow',
values=[0.0, 0.01, 0.05, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.7, 0.8, 0.9, 1.0])
sim.add_input_file(Afe.step0, is_executable_argument=True)
sim.add_variable(name='k1', value=10, in_file='*restraint_1.0.in')
sim.add_variable(name='k2', value=500, in_file='*restraint_1.0.in')
# define protocol:
p = Protocol()
# define step 0:
s0 = Simulation(name='minimizer')
s0.engine = 'namd'
s0.processes = 1
s0.threads_per_process = 16
s0.add_ensemble('replica', range(5))
s0.add_ensemble('lambdawindow', [1.0, 0.5, 0.0])
s0.add_input_file("default_configs/rfe/ties-0.conf",
is_executable_argument=True)
s0.system = system
s0.cutoff = 12.0
s0.switchdist = 10.0
s0.pairlistdist = 13.5
s0.numsteps = 5000
s0.watermodel = "tip3"
# set all values that have <placeholder> in the *.conf file
# import pdb
# pdb.set_trace()
# print [k for k, vs in s0._variables.items() for v in vs if s0.get_variable(v) is None]
# append step 0 to protocol:
p.append(s0)
# define step 1:
s1 = Simulation(name='equilibrate')