[gmx-users] PMF simulation in Gromacs 2016.1

Li, Shi sli259 at g.uky.edu
Fri Jan 6 18:14:47 CET 2017

Dear Gromacs users,

I am comparing the PMF simulations using the Gromacs 2016 version with old
version 5.0.5. I found the *gmx wham* in Gromacs 5.0.5 couldn't process the
tpr files generated by Gromacs 2016.1 . (tpx version 100 vs. tpx version
110). The new Gromacs 2016.1 can process the tpr files that generated from
Gromacs 5.0.5, but the results are different, most of the energy in the new
output .xvg file is zero, but using the old version to process the same
input files, the resulting .xvg is fine.

While using the Gromacs 2016.1 to process the tpx version 110
files(generated by the new version). The resulting .xvg also shows a lot of
zero energies.

I am not sure where I did wrong or how to fix this problem, any suggestion
will be appreciated.


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