Rahul Hardikar hardika... at
Thu Jan 5 12:32:31 UTC 2017

Dear CP2K Experts/Users,

I am trying to simulated bulk water using constraints in MD (FIST) 
simulation. In particular, using G3X3 constraints, I am able to get 
appropriate RDF peaks. However, I have run into another issue here: when I 
restart my simulation there is an abrupt jump in the Const. Quantity. After 
testing with and without constraints, I have figured out that this issue 
arises only after inclusion of G3X3 constraints and has no effect if only 
ROLL/SHAKE tolerance constraints are in place. Is this a known issue, and 
if so then can someone point me in the right direction.

Looking forward for the reply and thank you in advance!

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