GENERAL INFO

Title: SC5OMeB_MD
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4074
Program: Amber 20
Author: Lledó, Agustí
Formula: C130H105N5O15
Calculation type: Molecular Dynamics (NVT)
T=Langevin P= No pressure scaling

SETTINGS

Parameter Value
dt 0.00200
nstlim 250000000
ellapsed time (ps) 500000
Parameter Value
taup 2.0
temp0 300.00000
ntf 2
ntc 2
igb 0
cut 10.00000
ibelly 0
ntr 0
gamma_ln 1.0
irest 1
ntb 1

ATOM INFO

Atomic coordinates [Å]

Cell parameters:
a = 46.16839437356797
b = 40.8632818075679
c = 42.49569103484258
α = 90.0
β = 90.0
γ = 90.0
Lattice vectors
46.16839437 0.00000000 0.00000000
0.00000000 40.86328181 0.00000000
0.00000000 0.00000000 42.49569103

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

JOB |

Averages
Thermodynamic conditions
Temperature (K) 300.04
Pressure (bar) 0.0

Timing

Environment
CUDA_VISIBLE_DEVICES not set
CUDA Capable Devices Detected 2
CUDA Device ID in use 0
CUDA Device Name NVIDIA GeForce RTX 3090
CUDA Device Global Mem Size 24268 MB
CUDA Device Num Multiprocessors 82
CUDA Device Core Freq 1.70 GHz
Timing
Start 2022-11-23 08:06:13
Cpu time 44493.43 s
Wall time 44486 s
ns per day 971.09
Seconds per ns 88.97

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