[gmx-users] Surface tension coupling with Parrinello-Rahman algorithm
André Farias de Moura
moura at ufscar.br
Wed May 25 16:44:51 CEST 2016
I'd guess it works since it has been done already:
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,
> 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
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