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Details for topolbuild1_1_2
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Nametopolbuild1_1_2
Description

Reads a Tripos .mol2 file with charges to generate something approximating a gromacs .gro and .itp from it based on an all-atoms force field.  Does not work at this time with a united atoms force field.  Only amber and gaff force fields have the necessary tables at this time.  Requires that the .mol2 file have syntactically correct Tripos atom types and absolutely will not work with other input atom types.

Further revisions both to improve the topologies produced and to be compatible with the new versions of the antechamber tables released with AmberTools 1.0.

  1. Changed maximum atom types allowed to permit use of the new version of ATOMTYPE_GFF.DEF distributed with AmberTools 1.0.
  2. Improved determination of improper dihedrals.
  3. Corrected atom type determination to set and to check for plain type AB bonds.
  4. Made cosmetic corrections to log file output.
  5. Included a gaff.dat file modified from the one distributed with AmberTools 1.0 to add atom type cz entries for mass and polarizability,  for improper dihedrals, and for van Der Waals interactions.
  6. Replaced the ATOMTYPE_GFF.DEF file with one derived from  the ATOMTYPE_GFF.DEF distributed with AmberTools 1.0.

 

Filenametopolbuild1_1_2.tgz
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Creatorbrucedray
Created On: 10.07.2008 00:05
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Last updated on 10.07.2008 00:14
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