[gmx-users] nve energy conservation

Stéphane Téletchéa stephane.teletchea at univ-nantes.fr
Tue Mar 20 00:44:45 CET 2018

Le 19/03/2018 à 22:25, Jo a écrit :

> 3. It appears that having constraints explicitly defined in the topology
> file results in no energy conservation. Can someone explain to me why this
> might be?
Dear Jo,

Considering specifically this point, I suspect that your contraints are 
"added twice", once from the SPC topology file, and second coming from 
your own topology file (thus the inconsistency). A quick search into 
this direction pointed me to this message (from 2009 though, no idea if 
relevant anymore):


Lecturer, UFIP, UMR 6286 CNRS, Team Protein Design In Silico
UFR Sciences et Techniques, 2, rue de la Houssinière, Bât. 25, 44322 Nantes cedex 03, France
Tél : +33 251 125 636 / Fax : +33 251 125 632
http://www.ufip.univ-nantes.fr/ - http://www.steletch.org

More information about the gromacs.org_gmx-users mailing list