Re: [gmx-users] Thin film drifting

Den 2020-03-29 kl. 22:46, skrev Alex: On Sun, Mar 29, 2020 at 2:49 PM David van der Spoel wrote: Den 2020-03-29 kl. 19:43, skrev Alex: Thanks. On Sun, Mar 29, 2020 at 11:59 AM David van der Spoel < sp...@xray.bmc.uu.se> wrote: Den 2020-03-29 kl. 15:16, skrev Alex: Thank Prof. van der

Re: [gmx-users] Thin film drifting

On Sun, Mar 29, 2020 at 2:49 PM David van der Spoel wrote: > Den 2020-03-29 kl. 19:43, skrev Alex: > > Thanks. > > > > On Sun, Mar 29, 2020 at 11:59 AM David van der Spoel < > sp...@xray.bmc.uu.se> > > wrote: > > > >> Den 2020-03-29 kl. 15:16, skrev Alex: > >>> Thank Prof. van der Spoel for the

Re: [gmx-users] Thin film drifting

Den 2020-03-29 kl. 19:43, skrev Alex: Thanks. On Sun, Mar 29, 2020 at 11:59 AM David van der Spoel wrote: Den 2020-03-29 kl. 15:16, skrev Alex: Thank Prof. van der Spoel for the response. No, it isn't. The thin film is solid. There are interaction within the thin film and with water in

Re: [gmx-users] Thin film drifting

Thanks. On Sun, Mar 29, 2020 at 11:59 AM David van der Spoel wrote: > Den 2020-03-29 kl. 15:16, skrev Alex: > > Thank Prof. van der Spoel for the response. > > No, it isn't. The thin film is solid. There are interaction within the > thin > > film and with water in the interface. > > > > Please

Re: [gmx-users] Thin film drifting

Den 2020-03-29 kl. 15:16, skrev Alex: Thank Prof. van der Spoel for the response. No, it isn't. The thin film is solid. There are interaction within the thin film and with water in the interface. Please find a short movie of the unwrapped trajectory of the simulation in below link (water

Re: [gmx-users] Thin film drifting

Thank Prof. van der Spoel for the response. No, it isn't. The thin film is solid. There are interaction within the thin film and with water in the interface. Please find a short movie of the unwrapped trajectory of the simulation in below link (water molecules are hidden); It shows minimization,

Re: [gmx-users] Thin film drifting

Den 2020-03-29 kl. 05:24, skrev Alex: Dear all, In a system, I have a thin_film (infinitive in x-y directions) with water on top and bottom of it, PBC = xyz. By the below flags I try to remove the motion of the center of mass of the two group separately. comm-grps = thin_film Water comm-mode

[gmx-users] Thin film drifting

Dear all, In a system, I have a thin_film (infinitive in x-y directions) with water on top and bottom of it, PBC = xyz. By the below flags I try to remove the motion of the center of mass of the two group separately. comm-grps = thin_film Water comm-mode = Linear nstcomm = 100