[gmx-users] Error while running mdrun

[Dallas B. Warren]

> I have 403 atoms in my system.
> While running the mdrun I am getting following error:
> Fatal error: Max #atoms in a charge group: 403 > 32
> Any suggestion how to get rid of this?

Reduce the size of your charge groups.  From that warning, appears that
for your system all 403 are within the same charge group, which is
larger than the current limit of 32.

Catch ya,

Dr. Dallas Warren
Lecturer
Department of Pharmaceutical Biology and Pharmacology
Victorian College of Pharmacy, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at vcp.monash.edu.au
+61 3 9903 9524
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When the only tool you own is a hammer, every problem begins to resemble
a nail.