[gmx-users] OPLS forcefield amide charge

Pallavi Banerjee pallavisept at students.iiserpune.ac.in
Fri Aug 28 14:04:49 CEST 2015


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

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

Good luck!

Pallavi Banerjee.

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