[gmx-users] PME on a non-neutral system

Albert Solernou a.solernou at leeds.ac.uk
Wed Oct 21 17:27:09 CEST 2015

Hi all,
I accidentally rerun a trajectory that is not neutral, but that has a 
net charge of +2e. However, the system did not explode and the forces 
were not infinite, although I used PME. Is Gromacs neutralising the 
system automatically?


   Dr Albert Solernou
   EPSRC Research Fellow,
   Department of Physics and Astronomy,
   University of Leeds
   Tel: +44 (0)1133 431451

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