AMBER Archive (2005)

Subject: AMBER: NRESPA

From: Sergio E. Wong (swon9_at_itsa.ucsf.edu)
Date: Sat Aug 27 2005 - 14:12:29 CDT


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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu