[gmx-users] Topology builder
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jul 4 16:37:12 CEST 2007
Erik Lindahl wrote:
> There are a couple of programs out there (e.g. Macromodel) that tries to
> do this, even for OPLS, but they fail miserably way too frequently. I've
> even seen cases where the autogenerated topology was reported as "likely
> high quality", but the small molecule didn't even have unit charge and
> the atom types were simply not correct.
> Having said that, this functionality is implemented in the x2top tool,
> but you might need to extend the databases and/or hack it a bit. If you
> really want to do it without even checking the topologies I would prefer
> a simpler forcefield like Gromos96 over OPLS, though (fewer atom types
> mean less errors).
I have added this assignment to
it shouldn't be impossible to make this work, but it will require some
David van der Spoel, Ph.D.
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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