[gmx-users] Convert drug Charmm topology to Gromacs

[Mark Abraham]

On 24/08/2011 10:27 PM, Justin A. Lemkul wrote:
>
>
> Steven Neumann wrote:
>> Dear Gromacs Users,
>>
>> I have generated topology file for CHARMM ff using online server for 
>> my small molecule (I obtained .str file). How can I convert it into 
>> the Gromacs topology file (.itp)?
>>
>
> Start with Chapter 5 of the manual to understand the required file 
> format and contents, and then use the scripting language of your 
> choice to extract the corresponding information.
>
> -Justin
>

Or use SwissParam to generate in the GROMACS format the first time.

Mark