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 configurations were obtained form a pull simulation with pull_rate = 0.06. To get the 14 different equilibriated runs, I left the pull code on, but I just made pull_rate = 0.00. I have created a list of the .tpr files and the pullf[].xvg files, and I tried to use g_wham. The error I got was as follows: "This is not a tpr of an umbrella simulation. Found ir.ePul; = cylinder." Has anyone else found this error? I was not even using cylinder, I was using distance.
I have attached my original pull .mdp file, and the .mdp file used in the 14 equilibration runs. I appreciate any help. Thanks, Jenny
thfrun_pull_original.mdp
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thfrun_pull_equil.mdp
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