fep.py
No OneTemporary
Actions

Subscribers

None

File Metadata

	#!/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