Hello everyone,
When running MMPBSA.PY, I get no entropy value for both ligand and complex. And the output warning is :
too many atoms: 32676 8000
change MAXATOM in sizes2.h
I have test my system with pbsa and gbsa, there is no such problem. And have change maxatom into 35000 in mm_pbsa.pl.
So do you have any suggestions and where to change it?
Meanwhile when running with mm_pbsa.pl I get the warning :
Root-mean-square gradient of input coords is 7.047073327510690E-003
This is greater than the requested maximum: 1.000000000000000E-003
so where to change the counterpart in MMPBSA.PY?
Thanks a lot
XUEQIN
DICP CAS
The output is:
Receptor:
Entropy Term Average Std. Dev.
-----------------------------------------------------------
Translational: -1.0000 0.0000
Rotational: -1.0000 0.0000
Vibrational: -1.0000 0.0000
Total: -1.0000 0.0000
Ligand:
Entropy Term Average Std. Dev.
-----------------------------------------------------------
Translational: 13.1106 0.0000
Rotational: 10.9839 0.0000
Vibrational: 30.4014 0.0000
Total: 54.4959 0.0000
Input:
&nmode
nmstartframe=1, nmendframe=1, drms=0.0001,
/
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Received on Tue Jan 26 2010 - 01:00:02 PST
