[gmx-users] Converting Tripos FF to Gromacs?

[Bruce Ray]

--- 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
generate
*.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.


Sincerely,




-- 
Bruce D. Ray, Ph.D.
Associate Scientist, and Operations Director
NMR Center
IUPUI
Physics Dept.
402 N. Blackford St.
Indianapolis, IN  46202-3273


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