hardika... at gmail.com
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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