[gmx-users] The energy conservation of NVE system in Gromos96

[Tanping Li]

Thank you for the reply. Your advice should work. But
we need to run a lot of trajectories and do the
average. So is there any more efficient way?

Tanping

--- Nguyen Hoang Phuong
<phuong at theochem.uni-frankfurt.de> wrote:

> 
> > Dear all,
> >
> > I am simulating the hyrdation issume of protein
> under
> > NVE  condition. We use Gromos96 force field. But
> the
> > energy coservation is poor. The parameter I used
> is:
> >
> >
> > dt       =0.002
> > rlist    =0.9
> > rcoulomb =0.9 (pme)
> > rvdw     =1.4 (cutoff)
> > nstlist  =10
> >
> > Do you have any suggestion? Any suggestion will be
> > appretiated greatly. Thank you very much.
> use smaller dt, say 0.0002 and increase rcoulomb =
> 1.4
> 
> Phuong
> 
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