VMD-L Mailing List

From: RAHUL SURESH (drrahulsuresh_at_gmail.com)
Date: Tue Oct 03 2017 - 05:44:49 CDT

During my dihedral optimisation,

The error call is as follows

*FATAL ERROR: BAD IMPROPER FORMAT IN CHARMM PARAMETER FILELINE=*CG2O1
CG301 NG2S1 OG2D1 0.0000 ! **
Earlier i had an error stating

*Charm++ fatal error:FATAL ERROR: UNABLE TO FIND IMPROPER PARAMETERS FOR
CG2O1 CG301 NG2S1 OG2D1 (ATOMS 12 7 14 13)*
So I manually added the improper angle to the parameter file.

I note that two oxygen atom in the molecule are having same name OG2D1. The
naming was done from the str file generated using cgenff.parachem server.

Thanks in advance 

-- 
*Regards,*
*Rahul Suresh*
*Research Scholar*
*Bharathiar University*
*Coimbatore*