[gmx-users] Periodic molecules and minimum bonded cut-off

Justin and Mark, Thank you so very much for your time and help. Thank you kindly. Andrew -- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!

[gmx-users] Periodic molecules and minimum bonded cut-off

Hi, I am running an NVT simulation involving a periodic molecule, which has bonds that cross the boundaries of the simulation box. So, I am using periodic_molecules = yes in my .mdp file. I am also using the following cut-offs in my .mdp file: vdwtype = cut-off coulombtype = PME rlist = 1.65

Re: [gmx-users] Periodic molecules and minimum bonded cut-off

Andrew DeYoung wrote: Hi, I am running an NVT simulation involving a periodic molecule, which has bonds that cross the boundaries of the simulation box. So, I am using periodic_molecules = yes in my .mdp file. I am also using the following cut-offs in my .mdp file: vdwtype = cut-off

Re: [gmx-users] Periodic molecules and minimum bonded cut-off

On 8/03/2012 12:55 PM, Andrew DeYoung wrote: Hi, I am running an NVT simulation involving a periodic molecule, which has bonds that cross the boundaries of the simulation box. So, I am using periodic_molecules = yes in my .mdp file. I am also using the following cut-offs in my .mdp file: