[gmx-users] Topology from semiempiricaly optimized structure
feenstra at chem.vu.nl
Fri Jun 11 17:48:12 CEST 2004
Semen Esilevsky wrote:
> Hi all!
> I have a small molecule (a fluorescent probe), which
> is optimized on the semiempirical level, so I know the
> geometry. As far as I understand the only way to make
> a topology for it is to write it by hands using
> appropriate atom types and forcefield parameters.
> However it seems to be a week of work for ~80 atoms.
> Does the program (or script) exists for this routine
Try ProDrg webserver (use google, or gromacs maillist archive to find it).
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
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