amberparm_pair_to_lt.py
4a1807d39739master

amberparm_pair_to_lt.py
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			#!/usr/bin/env python

			import sys

			lines_gaff = sys.stdin.readlines()

			#pair_style = 'lj/charmm/coul/long'

			# NOTE: Long-range coulombic forces were disabled intentionally. (See below)
			# If you want to use long-range electrostatics, uncomment these lines:
			# Instead I use hybrid lj/charmm/coul/charmm by default, because
			# LAMMPS complains if you attempt to use lj/charmm/coul/long on a
			# system if it does not contain any charged particles.
			# Currently, moltemplate does not assign atomic charge,
			# so this problem occurs frequently.

			#pair_style = 'lj/charmm/coul/charmm'
			pair_style = 'lj/charmm/coul/long'

			sys.stdout.write(' write_once(\"In Settings\") {\n')

			for i in range(0, len(lines_gaff)):
			line = lines_gaff[i]
			tokens= line.split()
			atype = tokens[0]
			sig=tokens[1]
			eps=tokens[2]
			comments=' '.join(tokens[3:])
			sys.stdout.write(' pair_coeff @atom:'+atype+' @atom:'+atype+' '+pair_style+' '+eps+' '+sig+' # '+comments+'\n')

			sys.stdout.write(' } # (end of pair_coeffs)\n')
			sys.stdout.write('\n')