Re: Topology and parameters for Sodium dodecanoate

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Wed Nov 04 2015 - 08:05:46 CST

• Next message: Francesco Pietra: "OPLSAA to CHARMM"
• Previous message: Josh Vermaas: "Re: pdb files to dcd"
• Maybe in reply to: André Farias de Moura: "Re: Topology and parameters for Sodium dodecanoate"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This is trivial using the CHARMM General Force Field.
http://mackerell.umaryland.edu/charmm_ff.shtml
The head group will simply be the carboxylate, with the sodium ion as a separate residue.

Regards,
Christopher Mayne

Hello

Does anybody know what's the best way to generate topology and parameter
files for sodium dodecanoate? I can use dodecyl group of another
surfactant, but I'm not sure about COONa headgroup.

Thanks
Sadegh

• Next message: Francesco Pietra: "OPLSAA to CHARMM"
• Previous message: Josh Vermaas: "Re: pdb files to dcd"
• Maybe in reply to: André Farias de Moura: "Re: Topology and parameters for Sodium dodecanoate"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:22:12 CST