Re: [gmx-users] the value of nsteps in the mdp file in the on-line tutorial

Hey ;) For those, you really have to consider what the purpoase of the simulations is. For energy minimization it's getting rid of clashes that might cause the system to blow up. For NVT equilibration the aim is equilibrating the temperature, which is usually fast enough. For NpT it's equilibratin

Re: [gmx-users] the value of nsteps in the mdp file in the on-line tutorial

Acoot Brett wrote: In the on-line tutorial of *Justin Lemkul *(http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/index.html) for both lysozyme, for the mini.mdp, nvt.mdp and npt.mdp, the nsteps = 5. Do you think this valus is depend or independent of the molecular we

[gmx-users] the value of nsteps in the mdp file in the on-line tutorial

In the on-line tutorial of Justin Lemkul (http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/index.html) for both lysozyme, for the mini.mdp, nvt.mdp and npt.mdp, the nsteps = 5. Do you think this valus is depend or independent of the molecular weight of th