[gmx-users] External electric field applied to water box
jalemkul at vt.edu
Wed May 22 19:39:18 CEST 2019
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.
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