[gmx-users] Surface tension coupling with Parrinello-Rahman algorithm
Giuseppe Léonardo Licari
Giuseppe.Licari at unige.ch
Wed May 25 16:53:03 CEST 2016
In that publication it is specified the use of semi-isotropic pressure
coupling, not the surface-tension option in Gromacs. They were controlling
the surface tension applying a different pressure in XY than in Z. But I
guess it still different from my question, which is related to the
surface-tension option instead.
On 25/05/16 16:44, "gromacs.org_gmx-users-bounces at maillist.sys.kth.se on
behalf of André Farias de Moura"
<gromacs.org_gmx-users-bounces at maillist.sys.kth.se on behalf of
moura at ufscar.br> wrote:
>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
>> simulation of a water/dodecane interface. In the Gromacs 5.1 manual it
>> 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
>> complain. Also the simulation runs nicely and gives reasonable results.
>> 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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