[gmx-users] temperature effect on potential energy
joojoojooon at gmail.com
Thu Apr 21 15:37:21 CEST 2011
>> I have a quick enquiry whether temperature affects pontetial energy
>> terms. Does T is accounted for to parametrize OPLS FF? Do bonded and
>> nonboded energies vary with T?
>> Have you tried?
> Try to read up on heat capacity.
> Hi David,
Yes it affects potential. My question is whether this dependence is
accounted for in parametrization (k constants in harmonic potentials..) or
it affects say nb interactions in the sense that at higher T particles move
around faster and it might be that LJ does not attract molecules as it would
at lower T.
>> Jennifer N.
> 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
> gmx-users mailing list gmx-users at gromacs.org
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