[gmx-users] segfault when running the alchemistry.org ethanol solvation free energy tutorial

Christopher Neale chris.neale at mail.utoronto.ca
Fri Sep 27 00:35:05 CEST 2013

No, this is not the expanded ensemble version. It's the initial "Running the calculation with Gromacs" section straight out of http://www.alchemistry.org/wiki/GROMACS_4.6_example:_Direct_ethanol_solvation_free_energy

I get the segfault with a single run (at any of the 9 individual lambda values).

-- original message --

Just to be clear, is this the expanded ensemble version of the calculation?

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