[gmx-users] surface tension

[Erik Lindahl]

>
> I would like to reiterate the first question asked:  Is the Parrinello
> algorithm (offically) supported for use with surface tension coupling, 
> despite
> the manual stating otherwise?  The source code for versions 3.1.4 and 
> cvs seem
> to support this combination.
>

No, at least not officially. There is a hack in the coupling code which 
should make it possible to use, but neither I nor anybody else has 
really tested it... One problem is that it isn't obvious what it does 
to the true NPT ensemble (which is the only real advantage of P-R 
coupling), so I would probably stick to berendsen for surface tension 
coupling...

Cheers,

Erik