Re: [gmx-users] energy minimization - double precision

Hi, When doing EM it is not a good idea to use restrains/constraints when doing EM. Try minimize without it. Best, Itamar --- Prediction is very difficult, especially about the future - Niels Bohr === | Itamar Kass, Ph.D. | Postdoctoral Research Fellow

[gmx-users] overcome the integration problem (installing CVS)

Shalom all, To my best understanding, there is a correction to the single precision integration problem (A common, avoidable source of error in molecular dynamics integrators J. Chem. Phys. 126, 046101 (2007).) at the CVS. I want to know were can I get it and how to install it. First, the

Re: [gmx-users] NVT with lipid bilayer

Justin Lemkul wrote: Hello all, I'm having a few more problems running an NVT ensemble on my system. I have an integral membrane protein, with a transmembrane helix and small extracellular domain. The bilayer is DPPC. I have one face of the bilayer solvated to surround the extracellular