The acpypi program can calculate the topology files for your molecule. I have done it for non-polymeric molecules, but I don't know if there have to be extra work in polymeric molecules like amino acids. El jue, 11-06-2009 a las 17:09 +0200, abelius escribió: > Dear All, > > I have AmberFF parameters for a TRP excited state and I was wondering if > it was possible to create an alternative TRP residue for gromacs? > Things I've done so far: > * Download and install amber99 for gromacs > * Add a new residue [ ETRP ] with adapted charges to the amber99.rtp file > * Add ETRP to aminoacids.dat > > My question is where do I go from here, how can I add distances (bond > lengths) and angles? > > Thank you very much, > Abel > > > _______________________________________________ > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [email protected]. > Can't post? Read http://www.gromacs.org/mailing_lists/users.php
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