Hi,
I don't think so, because it's trivial - it's defined as the value of the
potential at the distance of the cutoff.
Mark
On Thu, 10 Aug 2017 19:44 Natalie Paige Schieber <
natalie.schie...@colorado.edu> wrote:
> Hi all,
>
> I am using the potential-shift-verlet keyword for the
Hi all,
I am using the potential-shift-verlet keyword for the coulomb-modifier. I
am attempting to find the specific equation for this treatment of the
electrostatics. In the manual for the most recent version of Gromacs I
found an equation for potential-switch (eq 4.30) but not shift. Is there
Hi,
It's often nice as a user to know that the program has agreed with your
intentions :-) You're using a tabulated interaction, so AFAICR mdrun just
does what you say. In some cases, mdrun will generate tables to implement
the user's short-ranged options, and it's important that mdrun says what
Dear GMX users,
Does anybody know why the "Potential shift: LJ r^-12: 0.000e+00 r^-6:
0.000e+00" is written in my case.log file in spite of using LJ(6-9) in my
calculations?
Table routines are used for coulomb: TRUE
Table routines are used for vdw: TRUE
Cut-off's: NS: 1 Coulomb: 1.26
