GENERAL INFO

Title: 4e4k_rep4_md2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480368
Program: Amber 20
Author: Curti, Mariano
Formula: C797H1136N196O234Zn4
Calculation type: Molecular Dynamics (NPT)
T=Langevin P=Monte Carlo

SETTINGS

Parameter Value
dt 0.00200
nstlim 20000000
ellapsed time (ps) 40000
Parameter Value
taup 1.00000
temp0 300.00000
pres0 1.00000
ntf 2
ntc 2
igb 0
cut 10.00000
ibelly 0
ntr 0
gamma_ln 2.0
irest 1
ntb 2

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 85.59281382912985
b = 85.59281382912987
c = 85.5928138291348
α = 109.47
β = 109.47
γ = 109.47
Lattice vectors
85.59281383 0.00000000 0.00000000
-28.53093564 80.69767959 0.00000000
-28.53093564 -40.34883491 69.88624337

Coordinate type :Both Cartesian Fractional
Cartesian coordinates Fractional coordinates
x y z u v w

JOB |

Averages
Thermodynamic conditions
Temperature (K) 299.97
Pressure (bar) 0.0

Timing

Environment
CUDA_VISIBLE_DEVICES 3
CUDA Capable Devices Detected 1
CUDA Device ID in use 0
CUDA Device Name GeForce GTX 1070 Ti
CUDA Device Global Mem Size 8119 MB
CUDA Device Num Multiprocessors 19
CUDA Device Core Freq 1.68 GHz
Timing
Start 2025-10-30 16:42:46
Cpu time 35825.09 s
Wall time 35972 s
ns per day 96.08
Seconds per ns 899.22

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