[gmx-users] Re: Should I use continuation = yes in my production dynamics following equilibration?

Andrew DeYoung adeyoung at andrew.cmu.edu
Mon May 14 03:54:39 CEST 2012

Hi Justin,

Thanks so much!  :-)

I checked, and I am using no constraints.  However, what if I were?  If I
did have constraints, then what would you recommend for the continuation


Andrew DeYoung
Carnegie Mellon University 

If not using constraints, the continuation keyword is irrelevant.  The key
is to be sure there are truly no constraints, including any that use SHAKE
or LINCS (i.e. a solute) or SETTLE (water).  The water models present in
Gromacs should all be rigid (i.e. constrained using SETTLE).  But if you're
sure there are no constraints and that this representation is proper, then
you can ignore the "continuation" keyword.  Saying you "think" there are no
constraints means there is uncertainty, which means you have some checking
to do ;) 


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