[gmx-users] Semi-isotropic pressure coupling.

Hello all, I have a simulation running for a hydrate (with CO2) and water in contact with each other. I run the simulation at 280K at which the hydrate melts and finally the system is just liquid water with CO2 in it. However, as the simulation proceeds the box begins to expand in the z-direction

RE: [gmx-users] Semi-isotropic pressure coupling

[EMAIL PROTECTED] > To: gmx-users@gromacs.org > Subject: [gmx-users] Semi-isotropic pressure coupling > > > Hi, > > I was performing NPT simulation of a water - solid interface and used > Berendsen Semi-Isotropic coupling. The solid is a SAM - 11 atoms long and >

[gmx-users] Semi-isotropic pressure coupling

Hi, I was performing NPT simulation of a water - solid interface and used Berendsen Semi-Isotropic coupling. The solid is a SAM - 11 atoms long and packed together closely to form a surface in the x-y plane. Pcoupl = Berendsen Pcoupltype = semiisotropic;