Hello everyone,
When running parmchk to get .frcmod of my .prep, I have got two IMPROPERs,
c2-c3-nh-hn 1.1 180.0 2.0 Using default value
c2-c2-na-n2 1.1 180.0 2.0 Using default value
which is different from gaff.dat:
X -c3-nh-X 6 0.000 0.000 2.000 JCC,7,(1986),230
X -c2-na-X 4 2.500 180.000 2.000
So what the problem maybe? And should I change it the same as gaff.dat?
And I have tried to use parmchk -i *.prep -f prepi -o *.frcmod -p gaff.dat. Still get the same .frcmod
Thanks for you 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 Fri Apr 02 2010 - 08:00:03 PDT
