[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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