[gmx-developers] 4.6b1 cutoff-scheme=verlet + vdw/coulombtype=User

Mirco Wahab 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
later versions:

- 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


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