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gromacs

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[资源] 【分享】topolbuild1.2

REVISIONS:
Oct. 7, 2008: Version 1.2:  Corrected improper dihedrals determination.
            Added gromacs united atoms force fields, along with some
            required atom type definition files and parameters files.
            Atom type definition files and parameter files are included
            for gmx43a1, gmx43a2, gmx43b1, gmx45a3, gmx53a5, and gmx53a6.
            Only the table for gmx53a6 has received any checking. All
            of these tables are incomplete and to be considered
            experimental. As with any automatic system for parameterization,
            careful examination and editing of the results is required
            to generate a well-behaved final topology.
            Added glycam force fields option and ATOMTYPE_GLYCAM.DEF.
            The glycam option is experimental and may not give a correct
            result.
            Added option to prune excess dihedral angles.
            Added conversion of some ring planarity dihedral angles
            to be output in the topology as improper dihedral angles.
            Added an internal adjustment to correct for the problem
            of programs other than Sybyl generating larger charges
            than those from the standard Sybyl residue dictionary
            and charge generation methods.
            Altered topology outputs to allow for various types of
            bond, angle, and dihedral angle parameters.
            Made changes to antechamber data tables to correct for
            problems related to gromacs case insensitivity and for the
            absence of some atom type combinations in the original
            force field parameters.

from: http://www.mdbbs.org/viewthread.php?tid=7264
http://www.mdbbs.org/viewthread.php?tid=7264

[ Last edited by mingdong on 2009-9-15 at 09:24 ]

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