GENERAL INFO

Title: /MDEA DES System MD NPT equilibration
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501183
Program: GROMACS 2024.3
Author: Getman, Rachel: Vicchio, Stephen: Rabbani, S M Gulam: Ikponmwosa, Osasumwen
Calculation type: Molecular Dynamics (NPT)
T=Berendsen P=Berendsen

SETTINGS

Parameter Value
tinit 0
dt 0.002
nsteps 20000000
Parameter Value
tc-groups
tau-t
System
1.0
tau-p 2
rvdw 1.2
rcoulomb 1.2

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 45.1879
b = 45.1879
c = 45.1879
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 2.98025e+02
Pressure (bar)
Pres. DC (bar)

Timing

Environment
Number of GPU processors
Number of ranks
Giga-cycles
Computing Wall time (s) Sum Percent
TOTAL
Timing
Start
End 2026-02-21T05:17:32.000
Cpu 913882.357 s
Wall time 38078.432 s
Total time 10h34:38
ns per day 90.760
Hour per ns 0.264

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