[gmx-users] Convert drug Charmm topology to Gromacs

Justin A. Lemkul jalemkul at vt.edu
Wed Aug 24 14:27:47 CEST 2011

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 A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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