On Fri, Jun 04, 2004, J. Zhang, Dr wrote:
> constant temperature GBSA run
> &cntrl
> imin=0, ntb=0, ntt=1, ntc=2, ntf=2, dt=0.002, cut=8.0,
Don't use such a small cutoff for GB simulations; you should try something
on the order of 15-20 Ang.
This probably doesn't affect your energy results; see the recent post by
Carlos Simmerling. The protein folding problem would be much easier if
one could count on the native state having the lowest energy....
....good luck...dac
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Received on Fri Jun 04 2004 - 14:53:00 PDT
