Re: [gmx-users] Problems wtih g_wham

Thank you so much! I appreciate the help, and the good news is actually great news. Jenny On Sun, Feb 14, 2010 at 12:45 PM, Jochen Hub wrote: > Jennifer Casey wrote: > >> Hello, >> >> I am trying to create a PMF for the sodium cation and iodine anion in the >> presence of THF. I have been fol

Re: [gmx-users] Problems wtih g_wham

Jennifer Casey wrote: Hello, I am trying to create a PMF for the sodium cation and iodine anion in the presence of THF. I have been following the umbrella sampling tutorial on the gromacs website, and everything has been working out. I have finally created 14 different equilibriation simula

Re: [gmx-users] Problems wtih g_wham

Jennifer Casey wrote: Hello again, When I was working through your tutorial, I noticed the following statement under pull = umbrella: "IMPORTANT: This procedure is not umbrella sampling. I used a harmonic potential.For the purposes of generating initial configurations for umbrella sa

Re: [gmx-users] Problems wtih g_wham

Hello again, When I was working through your tutorial, I noticed the following statement under pull = umbrella: "IMPORTANT: This procedure is not umbrella sampling. I used a harmonic potential.For the purposes of generating initial configurations for umbrella sampling, you can set pull = co

Re: [gmx-users] Problems wtih g_wham

Jennifer Casey wrote: Hello, I am trying to create a PMF for the sodium cation and iodine anion in the presence of THF. I have been following the umbrella sampling tutorial on the gromacs website, and everything has been working out. I have finally created 14 different equilibriation simu

[gmx-users] Problems wtih g_wham

Hello, I am trying to create a PMF for the sodium cation and iodine anion in the presence of THF. I have been following the umbrella sampling tutorial on the gromacs website, and everything has been working out. I have finally created 14 different equilibriation simulations, whose starting confi