[gmx-users] Alkene parameters source - force constant for unsaturated lipid cis double bond

Michal Bachar mbachar at ucalgary.ca
Thu Jun 5 19:32:01 CEST 2003


Does anyone have a reference as a source for Alkene improper angle force 
constant (cis double bond) as applied for unsaturated lipids? I'm using 
the value of 167.3 kJ/mol*rad^2.

I checked in the following references, yet the number did not originate 
from there:

Feller SE, Yin DX, Pastor RW, Mac-Kerell AD.  J. AM. CHEM., 
124(2),318-326, 1997, . Molecular dynamics simulation of unsaturated 
lipid bilayers at low hydration: parameterization and comparison with 
diffraction studies.

Biophysical Journal, 72, 2002-2013, 2002, Molecular dynamics simulations 
of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, 
constant pressure, and constant temperature, O Berger, O Edholm and F 

Thank you,
Michal Bachar
Department of Chemistry
University of Calgary

More information about the gromacs.org_gmx-users mailing list