GENERAL INFO

Title: Holo1_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271381
Program: Amber 18
Author: Curti, Mariano
Formula: C685H1000N180O224Zn
Calculation type: Molecular Dynamics (NPT)
T=Langevin P=Monte Carlo

SETTINGS

Parameter Value
dt 0.00200
nstlim 50000000
ellapsed time (ps) 100000
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 = 81.09235937023765
b = 81.09235937024766
c = 81.09235937024529
α = 109.47
β = 109.47
γ = 109.47
Lattice vectors
81.09235937 0.00000000 0.00000000
-27.03078428 76.45461039 0.00000000
-27.03078428 -38.22730057 66.21163750

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

JOB |

Averages
Thermodynamic conditions
Temperature (K) 300.01
Pressure (bar) 0.0

Timing

Environment
CUDA_VISIBLE_DEVICES 0
CUDA Capable Devices Detected 1
CUDA Device ID in use 0
CUDA Device Name Tesla V100-SXM2-16GB
CUDA Device Global Mem Size 16128 MB
CUDA Device Num Multiprocessors 80
CUDA Device Core Freq 1.53 GHz
Timing
Start 2020-11-30 11:03:43
Cpu time 28939.45 s
Wall time 28933 s
ns per day 298.63
Seconds per ns 289.32

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