matteo at scfarm.unibo.it
Thu Jun 9 17:46:02 CEST 2005
I'm aware that this question has been posted many times before, but I'm
still very confused.
I would like to perform a molecular dynamics symulation of a potassium
channel embedded in a lipidic environment, WITH potassium ions inside.
To match with the dppc topology and the lipid parameters supplied by
Tieleman, I choosed the newest ffgmx force-field (GROMOS-87 based ff).
I've found in the mailing list that only GROMOS-96 and OPLS contain
potassium parameters, even if in ffgmxnb.itp the potassium LJ C6 and C12
parameters are present:
K 39.10000 0.000 A 1.63787E-05 1.18384E-06
My question is: am I doing some terrible mistake?
Are these parameters enough for Gromacs to compute the Lennard-Jones
potential? Or I have to edit the .itp with each pairwise interaction,
OW K 1 Cij(6) Cij(12)
Please forgive me if I'm missing any trivial point,
any help would be very useful.
More information about the gromacs.org_gmx-users