[gmx-users] surface tension

paloureiro paloureiro at biof.ufrj.br
Wed Feb 6 14:01:47 CET 2002

Dear users,

is it possible to use the surface tension option with the Parrinello algorithm (the manual says it is not) ?
I have been using the surface-tension with the Berendsen p couple in a DPPC bilayer, but my system behaves in a strange way:
the use of -200 bar.nm or +200 bar.nm leads to a contraction in the XY plane (I would expect -200 bar.nm to contract and +200 bar.nm to expand the xy area).
I have used either cut-off and PME electrostatics. I have set the compressibility to 9.8e-5 bar-1 in  xy and z.

Any suggestion will be very helpful.

Pedro Loureiro
e-mail: paloureiro at biof.ufrj.br

Webmail System of the Carlos Chagas Filho Biophysics Institute

Federal University of Rio de Janeiro - Brazil


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