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
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Message: 2
Date: Thu, 25 Apr 2013
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 stephane.a...@cea.fr wrote:
Xavier
I have followed your
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