Hi, Thank you for the information.
Is it easier just to use SwissParam as mentioned and straight obtain itp file for my drug? Steve On Wed, Aug 24, 2011 at 3:57 PM, Jianguo Li <ljg...@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.neuman...@gmail.com> > *To:* gmx-users@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 > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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