[gmx-users] problem in NVT equilibration

[Justin A. Lemkul]

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.
> 

http://www.gromacs.org/Documentation/Errors#The_sum_of_the_two_largest_charge_group_radii_(X)_is_larger_than.c2.a0rlist_-_rvdw.2frcoulomb

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

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

========================================