Hello All,
I am trying to get a prep file for a molecule using antechamber. The
parameterization went well and I got a prep file that I could load and
manipulate. But when I looked at the log file, I found this
** Warning: No sp2 improper torsion term for c2-c3-c2-ha
** Warning: No sp2 improper torsion term for c3-c2-c2-c3
** Warning: No sp2 improper torsion term for c3-o-c2-os
Can somebody direct me to an appropriate source to obtain these parameters?
I looked around for those parameters in other MD forcefields but
couldn't find them. I am tending to think that parameters need to be
obtained form QM/MM (NWChem etc)
Comments and suggestions please.
Thank you,
Pavan Ghatty
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Sun Nov 04 2007 - 06:07:32 PST
