[gmx-users] LINCS Constraints - all-bonds or h-bonds?
Barnett, James W.
jbarnet4 at tulane.edu
Thu Aug 15 15:11:13 CEST 2013
Searching through this mailing list it seems like some have stated that
with a 2 fs timestep (dt=0.002), constraints=h-bonds is fine in general.
The questions I have are:
1) What are some personal opinions on when it is ok to switch to h-bonds
from all-bonds for LINCS constraints? Is 2 fs and h-bonds a general
2) Also, if typically 2 fs and h-bonds are ok, what time-step do users
(or you personally) generally go to with all-bonds?
I am speaking generally here of course. Thanks for your responses.
Wes Barnett | jbarnet4 at tulane.edu
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