Title: SP1_crystal_md7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275741
Program: Amber 18
Author: Curti, Mariano
Formula: C2200H3598N623O665S8Zn2
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 = 94.16967286673271
b = 94.16967286672518
c = 94.16967286674551
α = 109.47
β = 109.47
γ = 109.47
Lattice vectors
94.16967287 0.00000000 0.00000000
-31.38988842 88.78401992 0.00000000
-31.38988842 -44.39200459 76.88921980

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-PCIE-16GB
CUDA Device Global Mem Size 16160 MB
CUDA Device Num Multiprocessors 80
CUDA Device Core Freq 1.38 GHz
Timing
Start 2021-11-07 20:06:27
Cpu time 41405.52 s
Wall time 41512 s
ns per day 208.14
Seconds per ns 415.11

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