[gmx-users] Energy conservation issue

Yujie Wu yujie.wu at hec.utah.edu
Thu Oct 27 23:07:40 CEST 2005

Thanks, Berk.

> 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.


> Berk.

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