[gmx-users] Topology from semiempiricaly optimized structure

[Anton Feenstra]

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
> task?

Try ProDrg webserver (use google, or gromacs maillist archive to find it).


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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