GENERAL INFO

Title: /ACN/NU901@Cu-conf2 io_chem
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480665
Program: GROMACS 2024.3
Author: Maurya, Manish
Calculation type: Molecular Dynamics (NVT)
t=V-rescale

SETTINGS

Parameter Value
tinit 0
dt 0.001
nsteps 2000
Parameter Value
tc-groups
tau-t
fluid solid ;UNL ; two coupling groups - more accurate
0.1 0.1 ; time constant, in ps
rvdw 1.2
rcoulomb 1.2

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 33.162
b = 32.107
c = 300.0
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 3.46453e+02
Pressure (bar) 5.75980e+07
Pres. DC (bar) -2.62870e+01

Timing

Environment
Number of GPU processors
Number of ranks
Giga-cycles
Computing Wall time (s) Sum Percent
TOTAL
Timing
Start
End 2025-12-26T16:12:41.000
Cpu 108.115 s
Wall time 4.506 s
Total time (ns/day) (hour/ns)

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