From: Pijush Ghosh (pijush.ghosh_at_ndsu.nodak.edu)
Date: Thu Apr 14 2005 - 14:52:05 CDT
thats the sign of an unstable system as far I have noticed. The first
thing i would suggest you to do is check you cell dimensions, if they are
smaller than that of your system, there is every chance for the whole
simulation to turn unstable.
----- Original Message -----
From: "Stern, Julie" <jvstern_at_bnl.gov>
Sent: Thursday, April 14, 2005 1:41 PM
Subject: namd-l: minimization problem
> What does it mean if during minimization is says:
> INITIAL STEP: 1e-06
> GRADIENT TOLERANCE: nan
> and then just sits there. How do I fix this?
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