Re: [gmx-users] Regarding umbrella sampling simulations along H-bonds

.org > Betreff: [gmx-users] Regarding umbrella sampling simulations along H-bonds > Dear Gromacs Users, > > I am simulating a system containing Protein-Mg-GTP complex. > > I intend to perform the umbrella sampling on the system to calculate > PMF and to perform wham

[gmx-users] Regarding umbrella sampling simulations along H-bonds

Dear Neeru: Please reformulate your question so that it is clear what you are asking. If your question is "how do I do US?" you are unlikely to get much help here beyond being directed to one of the US tutorials that you can find by a google search. If however, you know how to do US but have a

[gmx-users] Regarding umbrella sampling simulations along H-bonds

Dear Gromacs Users, I am simulating a system containing Protein-Mg-GTP complex. I intend to perform the umbrella sampling on the system to calculate PMF and to perform wham analysis. I have generated a series of conformations for the umbrella sampling. My main consideration is towards the 2 H-bon