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,
Bert
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.
1417-1420 (2008)
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.
sp...@xray.bmc.uu.se http://folding.bmc.uu.se
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