On 6/12/18 1:37 PM, Alex wrote:
Hi Justin,
Looking at acc-grps text in the manual, it's a bit unclear how a
constant flow rate would be achieved in this case. Is a constant force
in the amount of molecule mass, times the acceleration vector applied
to each molecule in the group, or is there actual acceleration
magically maintained?
I'm not familiar with the code, but it's what I know people have used to
impose a constant force on a bulk solvent without having to use the pull
code (which will throw errors).
-Justin
Thanks,
Alex
On 6/12/2018 8:24 AM, Justin Lemkul wrote:
On 6/11/18 7:38 PM, Alex wrote:
Hi all,
I'm trying to explore pressure-induced processes, i.e. externally
induced
water flow across a porous membrane that spans the entire box in XY.
There
are obvious choices:
1. Introduce the same type of a membrane without pores and make it a
piston
with pull code, e.g. constant force or tiny constant velocity along Z.
2. Apply constant force pull directly to the entire solvent group.
Any other ideas on osmosis-like processes? Has anyone tried any of the
options above?
I would think the pull code would be more headache than it's worth in
this case. I'd simply try inducing the flow with acc-grps.
-Justin
--
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Justin A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry
303 Engel Hall
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