; ; File 'pullout.ppa' was generated ; By user: gash (9509) ; On host: submit.local ; At date: Wed Feb 7 18:05:58 2007 ; ; GENERAL verbose = no Skip steps = 1 ; Runtype: afm, constraint, umbrella runtype = constraint ; Number of pull groups ngroups = 1 ; Groups to be pulled group_1 = HNP1 ; The group for the reaction force. reference_group = DPPC ; Weights for all atoms in each group (default all 1) weights_1 = reference_weights = ; Ref. type: com, com_t0, dynamic, dynamic_t0 reftype = com_t0 ; Use running average for reflag steps for com calculation reflag = 1 ; Select components for the pull vector. default: Y Y Y pulldim = Y Y Y ; DYNAMIC REFERENCE GROUP OPTIONS ; Cylinder radius for dynamic reaction force groups (nm) r = 0 ; Switch from r to rc in case of dynamic reaction force rc = 0 ; Update frequency for dynamic reference groups (steps) update = 1 ; CONSTRAINT RUN OPTIONS ; Direction, default: 0 0 0, no direction constraint_direction = 0.0 1.0 0.0 ; Constraint distance (nm), default: 0, use starting distance constraint_distance1 = 0 ; Rate of chance of the constraint length, in nm/ps constraint_rate1 = 0 ; Tolerance of constraints, in nm constraint_tolerance = 1e-06 ; AFM OPTIONS ; Pull rates in nm/ps afm_rate1 = 0 ; Force constants in kJ/(mol*nm^2) afm_k1 = 0 ; Directions afm_dir1 = 0.0 0.0 1.0 ; Initial spring positions afm_init1 = 0.0 0.0 0.0 ; UMBRELLA SAMPLING OPTIONS ; Force constants for umbrella sampling in kJ/(mol*nm^2) ; Centers of umbrella potentials with respect to reference: ; Ref - Pull. K1 = 0 Pos1 = 0.0 0.0 0.0