[gmx-users] aliphatic hydrocarbon parameters
lindahl at stanford.edu
Tue Apr 16 02:25:19 CEST 2002
T. Zaraiskaya wrote:
>i am confused.... there are no R-B parameters/coefficients in ffG43a2x.tgz ??
No, Gromos96 uses normal dihedrals by default. If you need
Ryckaert-Bellemans you'll have to hack the topology manually, remove the
1,4 interactions and use the Ryckaert-Bellemans potential from e.g.
CH2 CH2 3 9.2789 12.156 -13.120 -3.0597 26.240 -31.495
>can i get the full reference of Kuwajima's paper ?
S. Kuwajima, H. Noma, and T. Akasaka
in Proc. 4th Symposium on Computational Chemistry,
Japan Chemistry Program Exchange, Tokyo, Japan, 1994, p. 53.
Since that's absolutely hopeless to find you could drop a line to
jakob at theophys.kth.se and
ask if he can share the gromacs-formatted parameters with you.
(Sorry, but since I'm not working with lipids right now I haven't got
the material at hand)
More information about the gromacs.org_gmx-users