[gmx-users] Error while trying free energy calculation

Mark Abraham mark.abraham at anu.edu.au
Wed Aug 11 10:17:14 CEST 2010

The tutorial was written for a very old version of GROMACS that didn't warn when the user was doing something that had the potential to fail to conserve energy (viz, PME + LJ-switch/shift. It is just a warning, so you could go ahead and ignore it on the implicit advice of the tutorial author. Or you could ask them :-)


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