#! /bin/sh
#
# (C) 1999, TSRI.
# Garrett M. Morris
# 
# Usage: gpf3gen ligand.pdbqs > ligand.gpf
# (used by the script "mkgpf3")
#
# -- Reads in the small molecule PDBq file,
# -- Detects all atom types present in 'ligand.pdbqs';
# -- Creates parameter file for AutoGrid 3;
# -- Uses equilibrium separations
#    and well depths to define pairwise energy potentials;
# -- Defines solvation parameters, based on Stouten, PFW, Fro''mmel, C, 
#    Nakamura, H, and Sander, C: "An effective solvation term based on 
#    atomic occupancies for use in protein simulations", Molecular Simulation 
#    (1993), V.10, pp.97-120.
#
gawk -f $AUTODOCK_UTI/gpf3gen.awk $*