[gmx-developers] 4.6b1 cutoff-scheme=verlet + vdw/coulombtype=User
mirco.wahab at chemie.tu-freiberg.de
Wed Dec 5 15:53:08 CET 2012
Am 05.12.2012 14:26, wrote Berk Hess:
> User tables are not supported with the Verlet scheme in 4.6.
> We plan to support this in 5.0.
> What do you want to use the tables for?
For example: by constructing a non-bonded interaction
potential (implicit solvent) in the spirit of Markus
Deserno's WCA/Cos² potential (Espresso Package) and
re-parameterizing Sievert Marrinks coarse-grained Lipids
to this water-free concept, one can abuse Gromacs to do
interesting simulations on very large systems.
BTW. there would be some other nice things to have in
- simpler "freeze groups",
completely exclude/ignore molecules or parts
of molecules from the integrator
- atoms/groups combined to rigid-bodies
and integrated as a whole (rigid-body mechanics)
Thanks & regards
More information about the gromacs.org_gmx-developers