[gmx-users] high initial temperature with low ref_T
dong at pampas.chem.purdue.edu
Fri Jul 7 01:20:46 CEST 2006
On Fri, 2006-07-07 at 09:02 +1000, Dallas B. Warren wrote:
> > 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?
This is the first run, so I set
gen_vel = yes
gen_temp = 300
tau_t = 0.1 0.1
ref_t = 300 300
> 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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