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

[Nguyen Hoang Phuong]

> 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