[gmx-users] Problems wtih g_wham
Jennifer Casey
jrcasey20 at gmail.com
Sat Feb 13 03:05:33 CET 2010
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
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