On 4/21/2011 11:37 PM, Juliette N. wrote:
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..)
The generated parameters have no explicit T-dependence, so the functions
in which they appear do not have T-dependence either.
If you want to know how a force field was parametrized, then there's no
substitute for getting the literature and reading it.
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.
AFAIK, the physical interactions modelled by the LJ potential are not
dependent on particle velocities, so why should the LJ "not attract
molecules" at higher T? Something moving faster doesn't mean it's less
attracted to things that it would be attracted to when traveling
slower... gravity doesn't magically suspend for an aeroplane...
Mark
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.
sp...@xray.bmc.uu.se <mailto:sp...@xray.bmc.uu.se>
http://folding.bmc.uu.se
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Thanks,
Jennifer N.
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