Mod:Hunt Research Group/nvt eq mdp file
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nvt_eq.mdp
;nvt part of equilibarion ;run control integrator = md dt = 0.001 nsteps = 30000 :this is 30ps ;1,000=1ps ;1,000,000=1ns ;output control nstlog = 100 nstenergy = 100 nstxout-compressed = 100 ;neighbor control cutoff-scheme = Verlet pbc = xyz nstlist = 10 ns_type = grid rlist = 1.2 ;electrostatics and vdw coulombtype = PME rcoulomb = 1.2 ewald-rtol = 1.0e-5 fourierspacing = 0.15 pme-order = 8 vdwtype = Cut-off rvdw = 1.2 DispCorr = EnerPres ;temperature tcoupl = V-rescale tc-grps = System tau-t = 0.1 ref-t = 700.0 ;initial velocities ;gen-vel = no gen-vel = yes gen-temp = 700.0 gen-seed = -1 ;presure pcoupl = no ;pcoupl = Berendsen ;pcoupltype = isotropic ;tau-p = 1.0 ;ref-p = 1.0 ;compressibility = 4.5e-5 ;refcoord_scaling = com ;bond constraints constraints = h-bonds constraint-algorithm = LINCS continuation = no