[gmx-users] Surface tension coupling with Parrinello-Rahman algorithm
Giuseppe Léonardo Licari
Giuseppe.Licari at unige.ch
Wed May 25 15:31:26 CEST 2016
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.
p.s.: there was a previous discussion on this topic but without a real answer to my points.
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