[gmx-users] Surface tension
ganesh7shahane at gmail.com
Tue May 10 20:14:42 CEST 2016
Dear Gromacs Users,
I have been trying to calculate the surface tension of pure water in a
cubic box, in which a layer of water molecules (along the XY plane) is
surrounded by vacuum on either sides of the Z-direction. Towards this, I
did an NVT simulation and computed the surface tension using gmx energy
(Gromacs 5.1) and got the following results:-
My question is are the figures obtained as above normal/correct? My concern
is mainly because of the wide fluctuations in these readings. Also, when
you report the value of surface tension, do you average the numbers across
all the frames?
Any help would be appreciated.
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