[gmx-users] Alternating electric fields in GROMACS
David van der Spoel
spoel at xray.bmc.uu.se
Wed Mar 30 08:37:18 CEST 2011
On 2011-03-29 20.42, Bert wrote:
> Dear all,
> I wonder if the alternating electric fields are implemented in the
> newly released GROMACS or somewhere, mayebe in the cvs code. If not,
> could someone give me a tip on how to do such revisions. Any
> suggestions are appreciated! As far as I know, it seems for a really
> long time that the manual says "not implemented yet".
> Best regards,
There is a pulsed electric field implemented. Check
Carl Caleman and David van der Spoel: Picosecond Melting of Ice by an
Infrared Laser Pulse - A Simulation Study Angew. Chem. Intl. Ed. 47 pp.
You use it by carefully crafting the mdp options about electric fields.
Not that mdrun prints the applied electric field to an xvg file so you
can check that you are getting the field that you think you are applying.
David van der Spoel, Ph.D., Professor of Biology
Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205.
spoel at xray.bmc.uu.se http://folding.bmc.uu.se
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