[AMBER] problem with frcmod parameter

From: pxq <pangxueqintea.yahoo.com.cn>
Date: Fri, 2 Apr 2010 22:50:59 +0800

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


Pang Xueqin
State Key Laboratory of Molecular Reaction Dynamics
Dalian Institute of Chemical Physics
Chinese Academy of Sciences.
Tel: 0411-84379352 Fax: 0411-84675584


AMBER mailing list
Received on Fri Apr 02 2010 - 08:00:03 PDT
Custom Search