Re: [AMBER] error when doing MMPBSA

From: Ray Luo <ray.luo.uci.edu>
Date: Sun, 21 Mar 2010 12:06:29 -0700

Xueqin,

Can you share your ".out" files for the run for both cases?

All the best,
Ray

==========================================
Ray Luo, Ph.D.
Associate Professor in Computational
Biochemistry and Molecular Biophysics
Dept of Molecular Biology and Biochemistry
Dept of Biomedical Engineering
University of California, Irvine, CA 92697-3900
Email: rluo.uci.edu Phones: (949) 824-9528, 9562
Web: http://rayl0.bio.uci.edu/rayl/
==========================================



pxq wrote:
> Hello everyone,
>
> When doing MMPBSA for pb-sa calculation I all way get the error reports:"No data for 0+2 MM BOND 200"
>
> And this time I tried the patched MMPBSA from Mengjuei Hsieh and further split my dcd into two parts, snapshots for 1-50 and 51-100. It is ok when calculate the 51-100 snapshots, but get the following error report when calculate the 1-50 ones.
>
> The errors are:
> No data for 0+2 MM BOND 300
> No data for 0+2 MM BOND 250
>
> So, do you have any suggestions on this problem? Thanks so much for your kind help
>
> Xueqin
>
> ===========================================================================
> Pang Xueqin
> State Key Laboratory of Molecular Reaction Dynamics
> Dalian Institute of Chemical Physics
> Chinese Academy of Sciences.
> Tel: 0411-84379352 Fax: 0411-84675584
> ===========================================================================
>
>
>
>
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Received on Sun Mar 21 2010 - 12:30:02 PDT
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