Dear Amber Users;
I am running a protein simulation in implicit solvent (igb=5, gbsa=1)
and langivin dynamics (gamma=5). I set nrespa=8 (inner timestep = 1fs).
I realize this is longer than recommended in the manual, but the total
energy over the constant temperature simulation remains constant over 5
ns. Besides the total energy, is there any other quantity that I should
check ??
Thanks
-Sergio
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Received on Sat Aug 27 2005 - 20:53:01 PDT
