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

rams rams rams.crux at gmail.com
Sat Jan 24 21:42:41 CET 2009


Thank you very much David.

Ram.

On Sat, Jan 24, 2009 at 3:36 PM, David van der Spoel
<spoel at xray.bmc.uu.se>wrote:

> 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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>>
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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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