[AMBER] error when doing MMPBSA

From: pxq <pangxueqintea.yahoo.com.cn>
Date: Sun, 21 Mar 2010 15:27:59 +0800

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 - 00:30:02 PDT
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