[gmx-users] Gaussian 03 and Gromacs

[Yang Ye]

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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