This is likely due to the short bonds between DH and H's. You may try
smaller time step, 0.5 fs or shorter.
Good luck!
yong
-----Original Message-----
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf Of
Rachel
Sent: Tuesday, November 14, 2006 2:45 PM
To: amber.scripps.edu
Subject: Re: AMBER: vlimit exceeded for step 0, vmax = infinity
Hiya, amber users,
I have added some mass to the DH atom as Yong suggested, however, i still
have error messages when i started to run md, as follows:
--------------------------------------------------------------
Coordinate resetting (SHAKE) cannot be accomplished,
deviation is too large
NITER, NIT, LL, I and J are : 0 5 65721215812159
Note: This is usually a symptom of some deeper
problem with the energetics of the system.
------------------------------------------------------------------------
I dont quite understand what does it mean? and also the bond energy of 1st
step md is still differeent from the last step of the minimization.
Does anyone has any idea about this please?
Thanks very much.
Rachel
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Received on Wed Nov 15 2006 - 06:07:36 PST
