title = first full wet minimization ; for running on Linux cpp = /usr/bin/cpp define = -DFLEXIBLE -DFLEX_SPC -DDISTRES_DHFR -DDISTRES_NADPH constraints = none integrator = steep nstlist = 5 comm_mode = angular nstcomm = 1 comm_grps = !SOL ns_type = grid morse = no pbc = xyz ; box: 8.0 8.0 9.6 coulombtype = PME fourierspacing = 0.1 pme_order = 10 vdwtype = switch DispCorr = EnerPres ; rvdw (maybe rvdw_switch) needs to be at least 1.4 when using GROMOS96 FFs rvdw_switch = 1.4 rlist = 3.95 rcoulomb = 3.95 rvdw = 3.65 ; energy minimization emtol = 10.0 emstep = 0.01 nstcgsteep = 333 freezegrps = water_freeze_atoms freezedim = Y Y Y ; spread things out a bit nstxout = 500 nstvout = 500 nstlog = 500 nstenergy = 500 ; distance restraints disre = simple ; switch to equal for SA disre_weighting = conservative ; use for SA ; disre_mixed = yes ; try 10 for SA? disre_tau = 0 nstdisreout = 500 ; energy groups energygrp_excl = water_full_freeze_atoms water_full_freeze_atoms energygrps = water_full_freeze_atoms water_partial_freeze_atoms water_no_freeze_atoms !SOL