src.quatfit (28 February 2006) | index /home/todd/release/pdb2pqr-1.1.0/src/quatfit.py |
Quatfit routines for PDB2PQR
This module is used to find the coordinates of a new
atom based on a reference set of
coordinates and a definition set of coordinates.
Original Code by David J. Heisterberg
The Ohio Supercomputer Center
1224 Kinnear Rd.
Columbus, OH 43212-1163
(614)292-6036
djh@osc.edu djh@ohstpy.bitnet ohstpy::djh
Translated to C from fitest.f program and interfaced with
Xmol program by Jan Labanowski, jkl@osc.edu jkl@ohstpy.bitnet
ohstpy::jkl
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PDB2PQR -- An automated pipeline for the setup, execution, and analysis of
Poisson-Boltzmann electrostatics calculations
Nathan A. Baker (baker@biochem.wustl.edu)
Todd Dolinsky (todd@ccb.wustl.edu)
Dept. of Biochemistry and Molecular Biophysics
Center for Computational Biology
Washington University in St. Louis
Jens Nielsen (Jens.Nielsen@ucd.ie)
University College Dublin
Additional contributing authors listed in documentation and supporting
package licenses.
Copyright (c) 2003-2006. Washington University in St. Louis.
All Rights Reserved.
This file is part of PDB2PQR.
PDB2PQR is free software; you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by
the Free Software Foundation; either version 2 of the License, or
(at your option) any later version.
PDB2PQR is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU General Public License for more details.
You should have received a copy of the GNU General Public License
along with PDB2PQR; if not, write to the Free Software
Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA
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DIHEDRAL = 57.2958 SMALL = 9.9999999999999995e-08 __author__ = 'David Heisterberg, Jan Labanowski, Jens Erik Nielsen, Todd Dolinsky' __date__ = '28 February 2006' |
Author | ||
David Heisterberg, Jan Labanowski, Jens Erik Nielsen, Todd Dolinsky |