[gmx-users] Gromacs 5 umbrella sampling
Andres Ortega Guerrero
og_andres15 at hotmail.com
Fri Apr 4 15:17:20 CEST 2014
i am aggre with you Justin
But when i used pull_group0_name = protein2pull
this warning appear : WARNING 1 [file pull_npt.mdp, line 70]:
Unknown left-hand 'pull_group0_name' in parameter file
and if i used
pull-coord1-groups = 26 1
26 is the index number of the protein2pull in the index file
ERROR:
Pull group index in pull-coord1-groups out of range, should be between 0 and 3
Based on this, it is not clear to me, how is the definition of the group0 as in gromacs 4.6.5,
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