[gmx-users] step.pdb files with titel "one step before crash"

Dallas B. Warren Dallas.Warren at vcp.monash.edu.au
Wed May 31 01:27:24 CEST 2006


> I am trying to run mdrun. It always prompts the following message and 
> creates two pdb files stepN.pdb and #stepN.pdb.1# (where N is 
> the step 
> number) in each step. A stepN.pdb has a TITLE line "one step 
> before crash" 
> and #stepN-1.pdb.1 has a TITLE "crash". I'd like to know 
> what's wrong in the 
> run.

Your system, for some reason is exploding.  Could be due to bad
minimisation of the system, i.e. there are high energy contacts, or even
something like too larger time step.

Search on the emailing list for that error, further discussions on it is
provided there.

Catch ya,

Dr. Dallas Warren
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
When the only tool you own is a hammer, every problem begins to resemble
a nail.

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