[gmx-users] define = -DPOSRES_B??
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
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