Erik Lindahl wrote:
Hi,
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).
Cheers,
Erik
I have added this assignment to
http://wiki.gromacs.org/index.php/Category:Development
it shouldn't be impossible to make this work, but it will require some
effort.
--
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.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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