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
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