Hello AMBER users,
i have a problem with the gaff2 atom types cc and cd. According to the
gaff2.dat file (Version 2.1, April 2016) cc and cd are identical.
Consequently, the bond section of the gaff2.dat file includes the same
parameters for cc-cc and cd-cd (340.18,1.426). However, the bond section
also includes the bond cc-cd, but with different parameters
(416.13,1.373). Due to the identity of cc and cd, this makes no sense to
me. Which parameters are the 'right' ones?
Similar problems appear also for angle and dihedral potentials.
Best regards
Johannes Traeg
P.S. I had a similar problem two years ago,
http://archive.ambermd.org/201708/0373.html
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Mar 13 2019 - 10:30:04 PDT
