[gmx-users] aliphatic hydrocarbon parameters
lindahl at stanford.edu
Tue Apr 16 01:23:18 CEST 2002
T. Zaraiskaya wrote:
>i am using LCH2 and LCH3 atom types introduced in ffG43a2x for lipid
>which function should i use for proper dihedrals in lipid chains?
>func 1 and gd_17 from ffG43a2xbon.itp or
>func 3 Ryckaert-Bellemans.?
Definitely Ryckaert-Bellemans. Actually, the Kuwajima potential is
probably even slightly better, but that difference isn't large.
>2) ffG43a2x is it the same as 45A3 from J.Comp.Chem. 22(11) 1205-1218 ?
No. The a2x isn't endorsed by the Gromos people in any way (and they
shouldn't be blamed for possible errors). This was done as a diploma
work a couple of years ago when there were no suitable lipid parameters
in Gromos96 (I haven't tested the new a3 version, so frankly I can't
tell which one producers more accurate results for membranes). Download
the files from gromacs.org and study the README file for details about
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