[gmx-users] Positive and negative ions move in the same direction under a constant electric field?
tom.weingarten at gmail.com
Wed May 9 17:26:05 CEST 2007
I'm not sure if this has been addressed previously, but perhaps the reason
why we're seeing so many users performing incorrect temperature coupling of
ions is because that is how it is done in the very popular fwspider
tutorial. In fact this tutorial is the first hit on google for "gromacs
; Berendsen temperature coupling is on in three groups
Tcoupl = berendsen
tau_t = 0.1 0.1 0.1
tc_grps = protein sol CL
ref_t = 300 300 300
Hopefully this is useful, my apologies if I'm not understanding the issue
On 5/7/07, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> 林揚善 wrote:
> > tc_grps = SOL NA+ CL-
> > tau_t = 0.1 0.1 0.1
> > ref_t = 300 300 300
> I don't know if it's germane to your problem, but this is about the
> tenth time this month that someone has reported an .mdp file with groups
> of ions coupled independently to thermal baths. This is a Bad Idea, and
> means that even if everything else is working correctly, your simulation
> isn't as close to accurate as you would want. Search the mailing list
> for reasons why.
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