[gmx-users] how to understand this sentence
Dallas.Warren at monash.edu
Wed Nov 30 22:08:45 CET 2011
Have you run g_energy on the .edr file and extracted the box dimensions during the run to see what has been happening to them?
Dr. Dallas Warren
Medicinal Chemistry and Drug Action
Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu
+61 3 9903 9304
When the only tool you own is a hammer, every problem begins to resemble a nail.
> -----Original Message-----
> From: gmx-users-bounces at gromacs.org [mailto:gmx-users-
> bounces at gromacs.org] On Behalf Of lina
> Sent: Thursday, 1 December 2011 3:26 AM
> To: Discussion list for GROMACS users
> Subject: [gmx-users] how to understand this sentence
> The Y-size of the box (1.999239) times the triclinic skew factor
> (1.000000) is smaller than the number of DD cells (2) times the
> smallest allowed cell size (1.000000)
> I don't understand the fatal error message it has been given during a
> simple run,
> I tested with large box already, during editconf I used -d 30 already,
> it's a very small peptide, the box dimension is 63.95000 60.76600
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