[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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