Hi,
I think your main concern is how to get the itp. Please refer to
antechamber tool from AMBER and AMBConv available on GROMACS website. I
used them in pipeline: get the AMBER topology first and later convert
them to GROMACS format.
Regards,
Yang Ye
Rahul B Kasat wrote:
You can use NewZMat in Gaussian to convert the output file into PDB.
then you can convert it into .gro
- Rahul
On Wed, 14 Mar 2007, Karina Mai wrote:
Hi,
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.
K
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