[gmx-users] reg: simulations in presence of electric fields

David van der Spoel spoel at xray.bmc.uu.se
Sat Jan 24 21:36:11 CET 2009

rams rams wrote:
> Dear users,
> In the gmx manual it is mentioned that we can carry out the md 
> simulations under electic fields (static I suppose). In the description 
> under the title Electric Fields, it was described that number of cosines 
> implemented is 1. What exactly it mean ?? The frequency is also 0. Does 
> it mean that the only term implemented is the cos(theta) term ?
> The way I understand is the following:
> When we apply the static electric field, the molecular dipolemoment 
> interacts with the applied electric filed strength. Lets say "mu" and 
> "E" respectively. Now the interaction term is "mu. E cos(theta)". From 
> the description what I understand is that "theta" is always zero here 
> and no other higher order interactions such as polarizability etc are 
> implemented. Please correct me if I am wrong.

See Angew. Chem. Intl. Ed. 47 pp. 1417-1420 (2008)
You can do pulsed, alternating and static e fields.
> Ram. 
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David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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