[gmx-users] Problems wtih g_wham

[Jennifer Casey]

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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