[gmx-users] Convert drug Charmm topology to Gromacs

Steven Neumann s.neumann08 at gmail.com
Wed Aug 24 17:02:47 CEST 2011


Thank you for the information.

Is it easier just to use SwissParam as mentioned and straight obtain itp
file for my drug?

On Wed, Aug 24, 2011 at 3:57 PM, Jianguo Li <ljggmx at yahoo.com.sg> wrote:

>  Hi,
> The .str file contains the information of atomtype, bonds and improper
> dihedrals, so it is eneough to write a .rtp file. Then using pdb2gmx to
> generate the itp file.
> And you also need to add the missing parameters from CgenFF into the itp
> parameter files based on chapter 5, as Justin suggested.
> best regards,
> Jianguo
>  ------------------------------
> *From:* Steven Neumann <s.neumann08 at gmail.com>
> *To:* gmx-users at gromacs.org
> *Sent:* Wednesday, 24 August 2011 20:26:13
> *Subject:* [gmx-users] Convert drug Charmm topology to Gromacs
> 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)?
> Thanks,
> Steve
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