[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


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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