[gmx-users] Re: domain decomposition trick for highly parallel, non-equilibrium runs

Dear Kathleen: It is important to either load velocities or generate them. If you do neither, then initial forces will rapidly be scaled up to thermally appropriate velocities, and if the initial forces are concerted, then you can get significant undesired concerted motion that can do things li

[gmx-users] Re: domain decomposition trick for highly parallel, non-equilibrium runs

Sorry for double post, first message had the wrong subject. Dear Vitaly, I had to struggle with the equilibration of an ionic liquid at charged electrodes - it means a spatial inhomogeneous system and high forces due to the electrostatics). I found the following tricks working for me: * Pre-equ