[gmx-users] Convert drug Charmm topology to Gromacs

[Justin A. Lemkul]

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

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Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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