[gmx-users] problem in NVT equilibration

Justin A. Lemkul jalemkul at vt.edu
Fri Nov 18 06:48:52 CET 2011

Anushree Tripathi wrote:
> While running the command for NVT equilibration,I am getting one warning 
> for nvt.mdp i.e., The sum of the two largest charge group 
> radii(2.334343) is larger than rlist (1.000000).But it is working and 
> generating nvt.tpr when I am using -maxwarn option.should I avoid this 
> warning.Otherwise what to do to get output without warning.Kindly guide me.


The -maxwarn option should almost never be invoked.  The results of a forced 
grompp execution are often unpredictable or unstable.  The error messages exist 
for a reason.



Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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