[gmx-users] Gromacs 5 umbrella sampling

[Andres Ortega]

Dear Gromacs User, i am trying to use US, with gromacs 5, 
I was trying to do a position umbrella sampling so this is my pull code,
but i get an error about the pull-coord1-groups,
there's no nome group0 and group1 , so how should i define this, 
or in pull-coord1-groups are the numbers of the groups in the index file?
in the manual said that the first one should be 0 and the second one?

Could you explain to me this? thanks

; Pull code
pull            = umbrella
pull_geometry   = direction  ; 
pull_coord1_vec       = 0.0 0.0 1.0 ; 
pull_start      = yes       ; define initial COM distance > 0
pull_coord1_init      = 0.0
pull_ngroups    = 1
pull_group0_name     = protein2pull
pull_group1_name    = DOX 
pull_coord1_rate      = 0.0      ; 0.01 nm per ps = 10 nm per ns
pull_coord1_k         = 800     ; kJ mol^-1 nm^-2



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