[gmx-users] Surface tension help!
h.seara at qf.ub.es
Tue Sep 27 16:26:31 CEST 2005
I've been some time working on monolayers and bilayers and as normal I
have not enough experience in many of the issues involving it. I want
to ask about the values of the surface tension that GROMACS give us. Are
they accurate enough?, because I'm experiencing problems trying to
reproduce a monolayer isotherm of carboxylic acid and DPPC (Tieleman)
(GROMACS FORCE FIELD). Also I will like to know if surface tension bath
works properly expecting from it a good concordance with experimental
result, as the oscillation of the surface tension values fluctuate so
much I mean in the same order value of the reference value. Also trying
the NVT ensemble I always get values that give me negative surface
pressure when I'm staying in surface areas that are suppose to be allowed.
Well summarizing It's possible to construct a Isotherm?, and if you
think yes ( a real one, not two points, without a reparametritzation)
tell me which ensemble is better and any detail you can.
Any idea will be grateful, any paper that calculates isotherms with
GROMACS with detailed procedure will be also great.
Thank you in advance.
University of Barcelona
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