Hi,
This kind of error usually arises because your system has not been
properly minimized. In particular, systems with explicit solvent
require careful minimization and equilibration. If you post the
minimization/equilibration procedure you have used to this point we
may be able to make some recommendations.
-Dan
On Wed, Jun 29, 2011 at 11:06 AM, hari krishna <haricoolguy111.gmail.com> wrote:
> 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
>
>
> S.Harikrishna
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jun 29 2011 - 09:00:03 PDT
