On 9/17/13 7:26 AM, mabbasi wrote:
Dear All users
used OPLS ff for my system
After md production i get this error:
Fatal error:
A charge group moved too far between two domain decomposition steps
This usually means that your system is not well equilibrated
How to solve the problem ??
Start by taking mdrun's advice and referring to the Gromacs website, which has a
page describing most (if not all) of the common errors. Surely you would have
found this:
http://www.gromacs.org/Documentation/Errors#A_charge_group_moved_too_far_between_two_domain_decomposition_steps.
Beyond that, search the list archive, as these types of errors get posted and
solved daily. Among those thousands of threads, I'm sure something will be useful.
If you still need help, we can't do anything but guess at the problem without:
1. a complete description of what your system is
2. any new molecules or parameters you may have introduced
3. your protocol for building, minimizing, and equilibrating the system (the
outcome of EM is particularly important)
4. your complete .mdp file for the run that crashes
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Postdoctoral Fellow
Department of Pharmaceutical Sciences
School of Pharmacy
Health Sciences Facility II, Room 601
University of Maryland, Baltimore
20 Penn St.
Baltimore, MD 21201
jalem...@outerbanks.umaryland.edu | (410) 706-7441
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