Re: [gmx-users] why the force is so large in energy minimization

青 叶 wrote: I did a energy minimization on a system contain one [AuCl4]- and 503 water moleculars, by using a self-define non-bond interaction (which is obtain from ab-initio calculation), my em.mdp file is as follow: title = yqq cpp= /usr/bin/cpp ; the c pre

[gmx-users] why the force is so large in energy minimization

I did a energy minimization on a system contain one [AuCl4]- and 503 water moleculars, by using a self-define non-bond interaction (which is obtain from ab-initio calculation), my em.mdp file is as follow: title  = yqq cpp    = /usr/bin/cpp ; the c pre-processor de