[gmx-users] aliphatic hydrocarbon parameters

[Erik Lindahl]

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. 
ffgmxbon.itp:

  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 ?
>
Sure:

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)

Cheers,

Erik