nti.py
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	#!/usr/bin/env python
	# nti.py - integrate compute fep results using the trapezoidal rule

	import sys, math

	if len(sys.argv) < 3:
	print "Thermodynamic Integration with Numerical Derivative"
	print "Trapezoidal integration of compute_fep results at equally-spaced points"
	print "usage: nti.py temperature hderiv < fep.lmp"
	sys.exit()

	hderiv = float(sys.argv[2])

	line = sys.stdin.readline()
	while line.startswith("#"):
	line = sys.stdin.readline()

	tok = line.split()
	lo = float(tok[1])

	i = 0
	sum = 0.0
	for line in sys.stdin:
	tok = line.split()
	hi = float(tok[1])
	sum += (hi + lo) / (2 * hderiv)
	lo = hi
	i += 1

	print sum / i # int_0^1: divide by i == multiply by delta