[gmx-users] high initial temperature with low ref_T
Dallas B. Warren
Dallas.Warren at vcp.monash.edu.au
Fri Jul 7 01:02:19 CEST 2006
> My system exploded very soon after mdrun. So I outputted the
> log file every step. I found the initial temperature is about
> 800 K even though I set ref_T = 300. Why does this happen?
What temperature did you specify when generating velocities with grompp?
Or if this is a continuation from another run, what was the temperature
at the end of that trajectory?
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
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