Dear Amber users,
Some time ago, someone asked in the amber group about the difference
between the time in simulation and the time in real world. Now I have a
similar question about temperature.
(1) In the amber MD simulation, we set T =
300 K and try to use the simulation results to explain the wet
experimental results obtained at (said) T2=300K. Now, how sure we can say
that T=T2?
(2) At least some parameters of the forcefield are derived by fitting to
the wet experimetnal data (from room temperature). Is there a best
performance temperature range (in MD) for the forcefield? At elevated
temperature, maybe the forcefield might break down to some extent?
Thanks a lot for your help,
Jian Hui
Lady Davis Institute
McGill University
Received on Wed Jun 25 2003 - 02:53:01 PDT
