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Hmm. Even now, I'm noticing problems with what I sent:
It should be;
> rcoulomb = 1.3.
For PME, rlist should equal rcoul. PME-switch can improve energy
conservation, but the wrong PME-switch parameters can affect the
results too much. PME w/o switch should be appropriate fo
> 1. NOTE 1 above suggests that I use vdwtype = Shift. When I do this, do
> you recommend that I apply long range dispersion corrections for both energy
> and pressure, using DispCorr = EnerPres, or for only energy, using DispCorr
> = Ener? Typically, for various (non-NVE) calculations, I have b
Andrew DeYoung wrote:
Hi,
I am a Gromacs novice and am trying to simulate 1000 SPC/E water molecules
(with the usual charges) in the NVE ensemble. I am trying to obtain good
energy conservation.
My configuration contains a 10-by-10-by-10 cubic crystal of SPC/E waters,
with a lattice constan
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