Good. Note however that we do get the right temperature with a dt=20fs with
Martini so you energy leak might be in the cutoff scheme or the system is
really badly equilibrated.
On Apr 25, 2013, at 18:23, ABEL Stephane 175950 wrote:
> Xavier
>
> I have followed your suggestion and did a lon
Xavier
I have followed your suggestion and did a longer NPT equilibration with smaller
dt and ntlist values and It works. The Energy and Temp reach to stables values
as i want.
thank you again for your help
Stephane
--
Message: 2
Date: Thu, 25 Apr 2013 14:17:
2 matches
Mail list logo