GENERAL INFO

Title: Holo2transB_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271345
Program: Amber 18
Author: Curti, Mariano
Formula: C721H1036N184O230Zn2
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 = 80.86383929223268
b = 80.86383929221039
c = 80.86383929222282
α = 109.47
β = 109.47
γ = 109.47
Lattice vectors
80.86383929 0.00000000 0.00000000
-26.95461092 76.23915959 0.00000000
-26.95461092 -38.11957518 66.02505163

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 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 2020-12-10 08:53:39
Cpu time 27631.42 s
Wall time 27626 s
ns per day 312.76
Seconds per ns 276.25

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