[gmx-users] nve energy conservation

[Stéphane Téletchéa]

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):
https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2009-September/044788.html

Best,
Stéphane

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