Dear professor:
When I used ParmChk to generate the frcmod file of molecule.A problem came out as below:
The frcmod file produced by Parmchk: CA-CA-CA-HA 1 6.650 180.000 2.000 same as X -
c2-c2-X
When I check gaff.dat,the corresponding parameters of the dihedral angle is:
X -c2-c2-X 4 26.600 180.000 2.000 c2=c2 double bond, intrpol.bsd.on C6H6
Why is the parameter different ? Your any advise will help me a lot.
All the regards,
Jinpeng Yang
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Received on Mon Mar 13 2017 - 18:30:02 PDT
