On 2012-10-04 04:39, Nur Syafiqah Abdul Ghani wrote:
Dear Users,
Right now i already done for creating the a gro file from antechamber
to gromacs format of my molecule which is hexafluoroisopropanol.
But when i want to minimize it in vacuum it show atomtype F not found.
Im using oplsaa force field and i already change the atom type
according to the force field.
Do not combine force fields. Use antechamber and the gromacs conversion
script to make a gromacs topology from it (amb2gmx.pl, search on
google), then use amber force field in combination with this if you want
to dissolve biomolecules or something like that.
More organic molecules topologies can be found at
http://virtualchemistry.org
--
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
[email protected] http://folding.bmc.uu.se
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