GENERAL INFO

Title: protein2_rox_2znp_md5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479833
Program: Amber 22
Author: Curti, Mariano
Formula: C754H1068N184O235SZn2
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 = 82.4526308811152
b = 82.4526308811171
c = 82.45263088111471
α = 109.47
β = 109.47
γ = 109.47
Lattice vectors
82.45263088 0.00000000 0.00000000
-27.48420808 77.73708668 0.00000000
-27.48420808 -38.86853864 67.32229460

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

JOB |

Averages
Thermodynamic conditions
Temperature (K) 299.94
Pressure (bar) 0.0

Timing

Environment
CUDA_VISIBLE_DEVICES 1
CUDA Capable Devices Detected 1
CUDA Device ID in use 0
CUDA Device Name Tesla P100-PCIE-12GB
CUDA Device Global Mem Size 12198 MB
CUDA Device Num Multiprocessors 56
CUDA Device Core Freq 1.33 GHz
Timing
Start 2024-05-25 20:52:48
Cpu time 24484.66 s
Wall time 24551 s
ns per day 140.76
Seconds per ns 613.79

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