Hi,
I am running a simple MD equilibration with CN- and K+ ions in ~500 H2O.
When I have 1 CN-K+ in the system, it works perfectly. But, the moment I
have 2K+CN- in H2O the SHAKE (ntc=3, ntf=3) is giving me this error:
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 0 2966 5 6
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
I have tried increasing the temperature and decreasing it in order to
remove strains in the system (as suggested in the amber mailing list to
someone in past). Also, I have tried changing the system size and
equilibriation at constant pressure and also at constant volume. Everything
works fine for 1CN-K+/H2O but nothing works for 2K+CN-/H2O.
I was wondering if you could suggest me where to look for solving the
problem?
~Surma Talapatra
Graduate Student
Geva Group
University of Michigan
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri Sep 02 2011 - 19:30:02 PDT
