GENERAL INFO

Title: /MEA DES System MD Energy Minimization
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501200
Program: GROMACS 2024.3
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Calculation type: Molecular Dynamics (NVE)

SETTINGS

Parameter Value
tinit 0
dt 0.001
nsteps 100000

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 50.0
b = 50.0
c = 50.0
α = 90.0
β = 90.0
γ = 90.0
Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates
x y z u v w

JOB |

Energies

Thermodynamic conditions
Temperature
Pressure (bar)
Pres. DC (bar)

Timing

Environment
Number of GPU processors
Number of ranks
Timing
Start 2026-02-20T18:26:39.000
End 2026-02-20T18:26:41.000

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