[gmx-users] temperature effect on potential energy

Juliette N. 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.

>> Thanks,
>> 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
> http://lists.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at
> http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
> Please don't post (un)subscribe requests to the list. Use the www interface
> or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists

Jennifer N.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110421/956dbb58/attachment.html>

More information about the gromacs.org_gmx-users mailing list