return energy, fx, fy, fz # end of the function readingDesernoForcesFile # The script itself import sys import mpi4py.MPI as MPI import espresso from espresso import Real3D from espresso.tools.convert import espresso_old # reading the particle coordinates, charges and box size from old espresso data file # file 'ini_struct_deserno.dat' contains the data we need print "Reading system data:" Lx, Ly, Lz, x, y, z, type, q, vx,vy,vz,fx,fy,fz,bondpairs = espresso_old.read('ewald.espresso') # creating the system box box = (Lx, Ly, Lz) print "System box size:", box # number of particles num_particles = len(x) print "Number of particles = ", num_particles print "The first particle has coordinates", x[0], y[0], z[0] ''' # Ewald method suppose to calculate electrostatic interaction dividing it into R space and # K space part # # alpha - Ewald parameter # rspacecutoff - the cutoff in real space
return energy, fx, fy, fz # end of the function readingDesernoForcesFile # The script itself import sys import mpi4py.MPI as MPI import espresso from espresso import Real3D from espresso.tools.convert import espresso_old # reading the particle coordinates, charges and box size from old espresso data file # file 'ini_struct_deserno.dat' contains the data we need print "Reading system data:" Lx, Ly, Lz, x, y, z, type, q, vx,vy,vz,fx,fy,fz,bondpairs = espresso_old.read('ini_struct_deserno.dat') # creating the system box box = (Lx, Ly, Lz) print "System box size:", box # number of particles num_particles = len(x) print "Number of particles = ", num_particles print "The first particle has coordinates", x[0], y[0], z[0] ''' # Ewald method suppose to calculate electrostatic interaction dividing it into R space and # K space part # # alpha - Ewald parameter # rspacecutoff - the cutoff in real space
#writeTabFile(potLJ, tabWCA, N=512, low=0.005, high=rca) # FENE - uncomment to plot #tabFENE = "pot-fene.txt" #potFENE = espresso.interaction.FENE(K=30.0, r0=0.0, rMax=1.5) #writeTabFile(potFENE, tabFENE, N=512, low=0.005, high=2.0) # tabulated morse potential used for CG interactions tabMorse = "pot-morse.txt" potMorse = espresso.interaction.Morse(epsilon=0.105, alpha=2.4, rMin=rc, cutoff=rc, shift="auto") writeTabFile(potMorse, tabMorse, N=512, low=0.005, high=4.5) # read ESPResSo configuration file Lx, Ly, Lz, x, y, z, type, q, vx, vy, vz, fx, fy, fz, bonds = espresso_old.read("adress.espresso") num_particlesCG = 5001 # number of VP/CG particles #num_particles = len(x) - num_particlesCG # 20004 = 25005 - 5001 num_particles = len(x) # 20004 #Lx, Ly, Lz = 45, 45, 45 sys.stdout.write('Setting up simulation ...\n') density = num_particles / (Lx * Ly * Lz) size = (Lx, Ly, Lz) system = espresso.System() system.rng = espresso.esutil.RNG() system.bc = espresso.bc.OrthorhombicBC(system.rng, size) system.skin = skin