;Experiment from Lowry et al (2017) -- Polymers for Asphaltene Dispersion: Interaction Mechanisms and Molecular Design Considerations -- ;SUPPLEMENTARY MATERIAL ;MD PREPARATON FILE title = OPLS Asp-pentane NVT equilibration ; Run parameters integrator = md ; leap-frog integrator nsteps = 50000 ; 2 * 50000 = 100 ps = 0.1 ns dt = 0.002 ; 2 fs ; Output control nstxtcout = 500 ; xtc compressed trajectory output every 1 ps nstlog = 500 ; update log file every 1 ps ; Bond parameters continuation = no ; first dynamics run constraint_algorithm = lincs ; holonomic constraints constraints = h-bonds ; all bonds (even heavy atom-H bonds) constrained lincs_iter = 1 ; accuracy of LINCS lincs_order = 4 ; also related to accuracy ; Neighborsearching ns_type = grid ; search neighboring grid cells nstlist = 10 ; 10 fs rlist = 1.0 ; short-range neighborlist cutoff (in nm) rcoulomb = 1.4 ; short-range electrostatic cutoff (in nm) rvdw = 1.4 ; short-range van der Waals cutoff (in nm) ; Electrostatics coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics pme_order = 4 ; cubic interpolation fourierspacing = 0.16 ; grid spacing for FFT ; Temperature coupling is on tcoupl = Berendsen ; Berendsen thermostat tc-grps = System ; coupling group tau_t = 0.1 ; time constant, in ps ref_t = 300 ; reference temperature ; Pressure coupling is off pcoupl = no ; no pressure coupling in NVT ; Periodic boundary conditions pbc = xyz ; 3-D PBC ; account for cut-off vdW scheme ; Velocity generation gen_vel = yes ; assign velocities from Maxwell distribution gen_temp = 300 ; temperature for Maxwell distribution gen_seed = -1 ; generate a random seed