[gmx-developers] Implicit solvent implementations in Gromacs ?

Marc Baaden baaden at smplinux.de
Fri Jul 19 15:34:56 CEST 2002


I remember that several people a while ago were mentioning that they
were working on implicit solvent models with Gromacs. I have so far used
a simple sigmoidal dielectric, but have come to its limits.

So I would very much like to test - so to say as a proof of principle -
a more refined method, taking into account eg. surface terms or so on.

So if anybody has a halfway working development version (speed is NOT an
issue), I'd be glad to try it.

Thanks in advance,


 Dr. Marc Baaden - Laboratory of Molecular Biophysics, Oxford University
 mailto:baaden at smplinux.de  - ICQ# 11466242 -  http://www.marc-baaden.de
 FAX/Voice +49 697912 39550  -  Tel: +44 1865 275380  or  +33 609 843217

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