[gmx-users] Converting Tripos FF to Gromacs?
brucedray at yahoo.com
Mon Mar 31 23:53:55 CEST 2008
--- serdar durdagi <durdagis at yahoo.de> wrote:
> Dear all,
> I have made MD simulations of fullerene
> derivatives using Tripos FF, for short simulation
> time. I would like to extend these simulations using
> faster program GROMACS.
> Is there any way to convert Tripos FF and
> structure files to gromacs *.itp, and *.pdb files,
> respectively? (I tried to convert pdb file to gmx
> *.itp and *.pdb files using PRODRG, but it failed).
The user contributed program, topolbuild, will
*.gro, *.top, and *.itp files from a .mol2 file that
uses Tripos atom types. If the TAFF* files (TAFF_VDW,
TAFF_TORS, TAFF_OOP_BEND, TAFF_BOND_STRETCH, and
TAFF_ANGLE_BEND found in sybylbase/tables/ascii) are
available, the topology thus generated can be written
with Tripos FF values assigned to all quantities.
This may get you started.
Bruce D. Ray, Ph.D.
Associate Scientist, and Operations Director
402 N. Blackford St.
Indianapolis, IN 46202-3273
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