;; minim.mdp - used as input into grompp to generate em.tpr
; Parameters describing what to do, when to stop and what to save
define = -DPOSRES
integrator = steep ; Algorithm (steep = steepest descent minimization)
;nstxout-compressed = 1 ; xtc compressed trajectory output every 1000 steps (100 ps)
;compressed-x-precision = 1 ; precision with which to write to the compressed trajectory file
emtol = 100.0 ; Stop minimization when the maximum force < 1000.0 kJ/mol/nm
emstep = 0.001 ; Energy step size
nsteps = 50000 ; Maximum number of (minimization) steps to perform
constraints = none
constraint_algorithm = Lincs
unconstrained_start = no
lincs_order = 4
lincs_warnangle = 90