Hi Tsjerk, I completely agree with you. I am treating symptoms rather than the problem. I read your previous comment on the LINCS warning to Shangwa Han. I dont have any unnatural amino acids in the protein and EM steps converged to machine precision. I am attaching the potential energy .xvg file after EM. I will look into those atoms and see if I can resolve this problem. Regards, Raghu --- Tsjerk Wassenaar <[EMAIL PROTECTED]> wrote:
> Hi Ragothaman,
>
> You would do good to try and find out what caused
> the error. You may
> be treating symptoms rather than problems now, and
> simply covering up
> some more severe wrong in your system. Maybe try to
> start a simulation
> after some while, using the same parameters as
> before. This might
> allow your system to relax sufficiently.
>
> Cheers,
>
> Tsjerk
>
>
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energy.xvg
Description: 1113252116-energy.xvg
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