[gmx-users] Energy conservation issue
yujie.wu at hec.utah.edu
Thu Oct 27 23:07:40 CEST 2005
> I would say that the LJ cut-off is the largest source of errors.
> I don't know how DL_POLY handles this.
I checked its code; it is a simple truncation (without smoothing
> But setting
> vdw-type = shift
> rvdw = 0.85
This gives an error saying it is shorter than rlist (=0.9), so I guess
you meant rvdw-switch=0.85? -- I tried this. The energy conservation is
a bit worse: drifting rate = 40 kJ/mol/ns vs previously 32 kJ/mol/ns.
I would like to encourage you developers to double-check this to see if
you can reproduce the energy drifting that I observed here.
> should help a lot.
> BTW Why are you using such an old Gromacs version?
That is the only one currently working with PME on my linux box.
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