Hi all I am trying to simulate 150 molecules of hexane in a triclinic box (8.319*3.01*3.01 nm^3) using OPLSAA force field.I got the .gro file from PRODRG and generated the topology using X2top command. when i run energy minimisation for hexane my potential energy is positve. is this right?. what i should correct to get the potential energy as negative. below is my result. any help is highly appreciated.
Steepest Descents converged to Fmax < 100 in 10454 steps Potential Energy = 3.4133051e+04 Maximum force = 9.8812309e+01 on atom 635 Norm of force = 7.9230022e+00 Below is my contents of my em.mdp file integrator = cg emtol = 100.0 emstep = 0.01 nsteps = 50000 nstcgsteep = 1000 nstlist = 1 ns_type = grid rlist = 1.0 coulombtype = PME fourierspacing = 0.12 rcoulomb = 1.0 rvdw = 1.0 pbc = xyz Regards Vinoth
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