[gmx-users] Reference for CHARMM36 Force Field Conversion

Thomas Piggot t.piggot at soton.ac.uk
Tue Sep 25 17:55:59 CEST 2012

Hi everyone,

This message is just to let people know that there is finally a 
reference that we ask you to cite if you publish work using the CHARMM36 
lipid force field contribution available from the GROMACS website. The 
reference is provided in a new version of the forcefield.doc file, and 
is also given below:

Thomas J. Piggot, Ángel Piñeiro and Syma Khalid
Molecular Dynamics Simulations of Phosphatidylcholine Membranes: A 
Comparative Force Field Study
Journal of Chemical Theory and Computation
DOI: 10.1021/ct3003157

A validation of the conversion for DPPC and POPC membrane systems (in 
terms of single point energies calculated in both GROMACS and NAMD) is 
provided in the supporting information of this work.



Dr Thomas Piggot
University of Southampton, UK.

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