[gmx-users] Convert drug Charmm topology to Gromacs
Mark.Abraham at anu.edu.au
Wed Aug 24 14:36:32 CEST 2011
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.
Or use SwissParam to generate in the GROMACS format the first time.
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