[gmx-users] Conserved energy decreases linearly

[Mark Abraham]

Manual 7.3 recommends PME-Switch for conservation, IIRC. If so, rlist >
rcoulomb seems wise. Or Verlet scheme for automatic buffering...

Mark
On Apr 3, 2014 5:23 PM, "David van der Spoel" <spoel at xray.bmc.uu.se> wrote:

> Hi,
>
> I'm doing NVT simulations of pure liquids with a Nose-Hoover thermostat and
>    ref-t:      298.15
>    tau-t:         0.2
>    cutoff-scheme        = Group
>    ns_type              = Grid
>    nstlist              = 5
>    coulombtype          = PME
>    coulomb-modifier     = None
>    rcoulomb-switch      = 0
>    rcoulomb             = 1.1
>    vdwtype              = Cut-off
>    vdw-modifier         = None
>    rvdw-switch          = 0
>    rvdw                 = 1.1
>
> the conserved energy drops by 8 kJ/mol/ns (0.23 kJ/mol/ns/dof).
> No constraints are used.
>
> Is this normal or too large a drop in conserved energy?
>
> Any tips to update the protocol?
> --
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:  +46184714205.
> spoel at xray.bmc.uu.se    http://folding.bmc.uu.se
> --
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