Re: [gmx-users] First Energy Minimization in a MD

On 5/12/12 4:25 PM, Lara Bunte wrote: Hello I read the mdp options more than once but I don't understand how to make a good em.mdp file for the first energy minimization, if you plug your molecule in a water box. In my tutorial is this example given. integrator = steep nsteps = 200 This i

[gmx-users] First Energy Minimization in a MD

Hello I read the mdp options more than once but I don't understand how to make a good em.mdp file for the first energy minimization, if you plug your molecule in a water box. In my tutorial is this example given. integrator = steep nsteps = 200 nstlist = 10 rlist = 1.0 coulombtype = pme rcoulom