[gmx-users] Gaussian 03 and Gromacs
Rahul B Kasat
rkasat at ecn.purdue.edu
Wed Mar 14 14:46:16 CET 2007
You can use NewZMat in Gaussian to convert the output file into PDB.
then you can convert it into .gro
On Wed, 14 Mar 2007, Karina Mai wrote:
> does anyone know about a tool that creates me
> an '.itp'-file (and a '.gro'-file) from the output
> of the quantum mechanics software package 'Gaussian 03' ???
> Please let me know. Thanks.
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