[gmx-users] OPLS forcefield amide charge

[Pallavi Banerjee]

Hey,

I myself am working on a polymer with an amide side chain, namely
Polyacrylamide. I began my work picking up charges from the pre-defined
Glutamine in the OPLS force-field. That amounted to a lot of time wasted as
the density and glass transition temperature were a lot deviated from the
experimental values. I would suggest you to use the charges defined in this
paper:
http://www.ncbi.nlm.nih.gov/pubmed/25565113

The force-field used here is GROMOS which works well for the polymer.

Good luck!

Pallavi Banerjee.