[gmx-users] How to treat c=c double bonds in gromos54a7 forcefield

Isser, Ariel Y. ariel.isser at nist.gov
Wed Jul 15 15:52:59 CEST 2015


I noticed in the gromos54a7.ff folder that the .itp file for the lipid popc written to correspond with the gromos54a7 forcefield treats the covalent bond interactions of c=c double bonds the same as the .rtp entry for aromatic c=n bonds.

Is this the proper way of handling c=c double bonds or is there a more precise alternative.

Thank you,
Ariel Isser

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