[gmx-users] Soft shpere
Martin Rex
rexm at thphy.uni-duesseldorf.de
Mon Oct 4 10:20:50 CEST 2004
Hi gmx-users,
i`d like to simulate a nanometer sized soft sphere solvated in
SPC/E-water. The solute is intended to interact with the OW atoms of
the SPC/E-water via the
following soft potential: V(r) = V_0*(r-r_0)^-12, where r_0 corresponds
to the radius of the sphere. If I understand it
correctly I can apply my own force field to the simulation, but I think it
will also influence the LY-interaction of the OW atoms. My question is if
I can simulate this set up with gromacs without editing the soucre code
and if so, how?
Thanx a lot
Martin
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