> >> 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. > [email protected] http://folding.bmc.uu.se > -- > gmx-users mailing list [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > -- Thanks, Jennifer N.
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