Energy minimization is giving negetive potential energy

[abanerjee123]

Hi
Thanks for IL topologies. I was just trying to simulate a system bmimpf6. The problem is that if I do energy minimization, it is giving negative potential energy. this is the minimization script.
; minim.mdp - used as input into grompp to generate em.tpr
integrator = steep ; Algorithm (steep = steepest descent minimization)
emtol = 100.0 ; Stop minimization when the maximum force < 1000.0 kJ/mol/nm
emstep = 0.02 ; Energy step size
nsteps = 50000 ; Maximum number of (minimization) steps to perform

; Parameters describing how to find the neighbors of each atom and how to calculate the interactions
nstlist = 10 ; Frequency to update the neighbor list and long range forces
cutoff-scheme = Verlet
ns_type = grid ; Method to determine neighbor list (simple, grid)
coulombtype = PME ; Treatment of long range electrostatic interactions
rcoulomb = 0.8 ; Short-range electrostatic cut-off
rvdw = 0.8 ; Short-range Van der Waals cut-off
pbc = xyz ; Periodic Boundary Conditions (yes/no)

[vladislavivanistsev]

You are welcome. The negative potential energy should originate from the Coulomb type interaction between anions and cations. Check the relative contributions of Coulomb and Lennard-Jones energies.

[abanerjee123]

Extremely sorry. Its giving positive PE. I don't know why.

…

On 17-Apr-2017 4:27 PM, "Vladilsav Ivanistsev" ***@***.***> wrote: You are welcome. The negative potential energy should originate from the Coulomb type interaction between anions and cations. Check the relative contributions of Coulomb and Lennard-Jones energies. — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#13 (comment)>, or mute the thread <https://github.com/notifications/unsubscribe-auth/AC3kyeNfn23Zf7GC4hJzKu6Vp2H2eyDXks5rw0WdgaJpZM4M-iaX> .

[vladislavivanistsev]

That is more interesting. I would like to see all inputs. Please send it to my e-mail: [email protected].

[vladislavivanistsev]

Any updates from you? Should this be closed?