[gmx-users] define = -DPOSRES_B??

m g dr_m_ganj at yahoo.com
Sun Jun 3 13:55:45 CEST 2018


Dear Justin,I fellow your tutorial " Umbrella Sampling", I want to pull a protein across the membrane but I don't know how set the "define" section. This is my pull code:pull                    = yespull_ngroups            = 2pull_ncoords            = 1pull_group1_name        = DPPCpull_group2_name        = Proteinpull_coord1_type        = umbrella      ; harmonic biasing forcepull_coord1_geometry    = direction      ; simple distance increasepull_coord1_groups      = 1 2pull-coord1-vec         = 0 0 1pull_coord1_rate        = 0.005          ; 0.005 nm per ps = 5 nm per nspull_coord1_k           = 700          ; kJ mol^-1 nm^-2pull_coord1_start       = yes           ; define initial COM distance > 0
would you please help me?best regards, Ganj


More information about the gromacs.org_gmx-users mailing list