[AMBER] Problem in the energetics of the system Shake cannot be accomplished.

From: hari krishna <haricoolguy111.gmail.com>
Date: Wed, 29 Jun 2011 20:36:24 +0530

Dear All:

I am doing the MD simulation of the protein and RNA complex strucutre in the
presence of solvent. There is nothing wrong in the charge of the system, its
neutral only. But while heating the system its shows the following error
that shake cannot be accomplished and deeper problem in the energetics of
the system.

I have used force field 99 and tried with force field 03 it shows the same
error. there is no modified force field applied to any of the system.

NITER, NIT, LL, I and J are : 0 0 636 9565 9564

What shall i do now

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Received on Wed Jun 29 2011 - 08:30:03 PDT
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