[gmx-users] News on implicit solvent implementation(s) ?
lindahl at stanford.edu
Fri Jun 27 17:50:01 CEST 2003
Gromacs4 isn't really suitable for testing right now, since things are
still undergoing major changes, but yes - I have GB loops, and they
will be _extremely fast_.
The main work remaining to be done for GB is parameterizing all force
fields, and we have to decide the two best methods for updating the
radii (it will probably be ACE in addition to Still).
On Friday, June 27, 2003, at 12:35 AM, Marc Baaden wrote:
> another "old" question.
> Concerning the several groups/people who were working on getting
> implicit solvent approaches into Gromacs, any news ? (meaning any
> working code that one could try out) ?
> [NB: I recall, I was interested in implicit solvent approaches which
> take into account a surface term, somehow]
> Marc Baaden
> Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris
> mailto:baaden at smplinux.de - http://www.marc-baaden.de
> FAX: +49 697912 39550 - Tel: +33 15841 5176 ou +33 609 843217
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