title = GPCR in POPC PR-MD cpp = /lib/cpp define = -DFLEX_SPC define = -DPOSRES constraints = all-bonds constraint_algorithm = lincs integrator = md dt = 0.001 ; ps ! nsteps = 5000000 ; total 5 ns ;nstcomm = 1 nstxout = 5000 nstvout = 5000 nstfout = 5000 nstlog = 5000 nstenergy = 5000 nstxtcout = 5000 nstlist = 10 ns_type = grid rlist = 1.0 coulombtype = PME rcoulomb = 1.0 rvdw = 1.2 pbc = xyz comm_mode = linear nstcomm = 1 fourierspacing = 0.15 pme_order = 4 optimize_fft = yes comm_grps = popc sol ; Berendsen temperature coupling is on in two groups Tcoupl = berendsen tau_t = 0.1 0.1 0.1 tc-grps = protein popc sol ref_t = 300 300 300 ; Energy monitoring energygrps = protein popc sol ; Pressure coupling is on Pcoupl = berendsen pcoupltype = anisotropic tau_p = 5 5 5 0 0 0 compressibility = 4.5e-5 4.5e-5 4.5e-5 0 0 0 ref_p = 1.0 1.0 1.0 0 0 0 ; Generate velocites is on at 300 K. gen_vel = yes gen_temp = 300.0 gen_seed = 280572