[gmx-users] External electric field applied to water box
nedomacho at gmail.com
Wed May 22 19:45:29 CEST 2019
Oops. Yes, we most certainly have a semiisotropic setup. I think I misread
the original message. Well, this is why I don't post much lately.
On Wed, May 22, 2019, 11:39 AM Justin Lemkul <jalemkul at vt.edu> wrote:
> On 5/22/19 1:34 PM, Alex wrote:
> > To quickly chime in: we routinely use anisotropic coupling for
> > relaxation (constant box size in XY) without any issues. There is a
> > good reason for that in our case (an XY-membrane splitting the box
> > mid-Z, which we don't want to mangle). Again, no issues whatsoever.
> > Water is TIP4P in our case. I suspect issues with setup in your case.
> That's a very different system than a box of pure water. If your XY size
> is fixed (essentially NPAT), is anistropic coupling even relevant or
> necessary? Membranes are classic semiisotropic systems, which you have
> by fixing the XY vectors, no?
> I'm mostly curious about the setup. I used anisotropic coupling a long
> time for membranes and routinely observed square cross-sections become
> rectangular over 100 ns or so (not a big deal but still not really
> physically relevant) and I never see anyone doing membrane systems
> deviate from semiisotropic coupling, because it's the most intuitive.
> Justin A. Lemkul, Ph.D.
> Assistant Professor
> Office: 301 Fralin Hall
> Lab: 303 Engel Hall
> Virginia Tech Department of Biochemistry
> 340 West Campus Dr.
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> jalemkul at vt.edu | (540) 231-3129
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