[gmx-users] carbon double bond parameters

Kukol, Andreas a.kukol at herts.ac.uk
Mon Apr 14 17:09:52 CEST 2008


Does anyone know which atom and bond types to use for a carbon double bond in a simple organic molecule like RCH=CHR in the Gromos 53a5 forcefield ?

Is it CH1 or CR1 ?
Bond type gb_10 ?

Angle bending CH2-C=C parameters ?

Improper dihedral should be gi_1

The original publication (Oostenbrink et al, J. Comp. Chem. 2004) is not very clear about this.

Many thanks

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