[gmx-users] Recommended parameters for NVE simulation of SPCE water

[Michael Shirts]

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 for most
'standard' usage.  In the next month or so (by 4.6 at least), the
manual will include some more guidance on accuracy in cutoffs.

Summarizing again:
> For pretty good energy conservation, I would suggest:
>
> rlist                           = 1.3
> coulombtype              = PME
> rcoulomb                    = 1.3
> vdw-type                    = Switch
> rvdw-switch                = 1.0
> rvdw                          = 1.1
>
> This should work quite well -- you might get some drift after 1-2 ns,
> but not much.  I'm working on developing suggested PME parameters
> right now for highly quantitative work, but it's not quite ready yet.
>
>
> ~~~~~~~~~~~~
> Michael Shirts
> Assistant Professor
> Department of Chemical Engineering
> University of Virginia
> michael.shirts at virginia.edu
> (434)-243-1821
>