GENERAL INFO

Title: protein2_rox_2znp_md4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479832
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 = 82.51815455547066
b = 82.51815455547349
c = 82.5181545554676
α = 109.47
β = 109.47
γ = 109.47
Lattice vectors
82.51815456 0.00000000 0.00000000
-27.50604930 77.79886299 0.00000000
-27.50604930 -38.89942679 67.37579446

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

JOB |

Averages
Thermodynamic conditions
Temperature (K) 300.07
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 14:04:32
Cpu time 24434.51 s
Wall time 24495 s
ns per day 141.09
Seconds per ns 612.37

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