[gmx-users] Surface tension coupling with Parrinello-Rahman algorithm

[André Farias de Moura]

I'd guess it works since it has been done already:
http://www.sciencedirect.com/science/article/pii/S0005273613004501

On Wed, May 25, 2016 at 10:31 AM, Giuseppe Léonardo Licari <
Giuseppe.Licari at unige.ch> wrote:

> Dear all,
> I have a question concerning the Surface-Tension pressure coupling in NPT
> simulation of a water/dodecane interface. In the Gromacs 5.1 manual it is
> reported that the coupling of the surface tension to the XY-plane works
> only with Berendsen algorithm. I tried to do the MD simulation with
> surface-tension coupling and Parrinello-Rahman algorithm and grompp did not
> complain. Also the simulation runs nicely and gives reasonable results. So,
> why is the simulation working with Surface-tension Parrinello-Rahman
> coupling? Can I trust the result from this simulation?
>
> I thank you for the help and wish a really nice day.
> Best regards,
> Giuseppe
>
> p.s.: there was a previous discussion on this topic but without a real
> answer to my points.
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-- 
_____________

Prof. Dr. André Farias de Moura
Department of Chemistry
Federal University of São Carlos
São Carlos - Brazil
phone: +55-16-3351-8090