From: Bjoern Olausson (namdlist_at_googlemail.com)
Date: Thu Apr 07 2011 - 08:24:32 CDT
Hi NAMD users,
I have setup a symmetrical monolayer
(vacuum (Air) - monolayer - water - monolayer - vacuum (Air))
The membrane is well hung an thus should be in a good equilibrated state.
(Although the leaflet was taken from a bilayer simulation, I think this is
still closer to equilibrium then a fresh build one)
I am wondering how to choose the following Keywords for the NAMD NVT run:
My guess for useGroupPressure:
YES (since I do use shake)
But what about useConstantArea or useConstantRatio
Which one would I prefer?
I am not sure if this has an influence on the pressure components since i want
to calculate the surface tension and the surface pressure.
Anny comments or thoughs on this?
Thanks a lot,
-- Bjoern Olausson Martin-Luther-Universität Halle-Wittenberg Fachbereich Biochemie/Biotechnologie Kurt-Mothes-Str. 3 06120 Halle/Saale Phone: +49-345-55-24942
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