[gmx-users] fatal error while running gmxpbsa0.sh

Mahboobeh Eslami mahboobeh.eslami at yahoo.com
Tue Apr 7 06:59:19 CEST 2015

  hi Dear GMX users, I use of GMXPBSA tool 2.1, I want to calculate free energy for protein-ligand complex. I used the following parameters in my mdp file in MD simulation step:
cut-off scheme = Verlet but when I run gmxpbsa0.sh, I get following error:
Fatal error:
OpenMP threads have been requested with cut-off scheme Group, but these are only supported with cut-off scheme Verlet
please help meI sincerely thank you

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