fep.py
d58afbcc48faefficient_neuronet

fep.py
View Options

			#!/usr/bin/env python
			# fep.py - calculate free energy from compute fep results

			import sys, math

			if len(sys.argv) < 2:
			print "Free Energy Perturbation"
			print "usage: fep.py temperature < fep.lmp"
			sys.exit()

			rt = 0.008314 / 4.184 * float(sys.argv[1])

			v = 1.0
			sum = 0.0
			for line in sys.stdin:
			if line.startswith("#"):
			continue
			tok = line.split()
			if len(tok) == 4:
			v = float(tok[3])
			sum += math.log(float(tok[2]) / v)

			print -rt * sum