Title: | SP2_design_md9 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/275752 |
Program: | Amber 18 |
Author: | Curti, Mariano |
Formula: | C2448H3957N660O744S12Zn2 |
Calculation type: | Molecular Dynamics (NPT)
T=Langevin P=Monte Carlo |
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 |
a = 89.20507913528681 |
b = 89.20507913530885 |
c = 89.20507913528876 |
α = 109.47 |
β = 109.47 |
γ = 109.47 |
89.20507914 | 0.00000000 | 0.00000000 |
-29.73502398 | 84.10335601 | 0.00000000 |
-29.73502398 | -42.05167292 | 72.83564579 |
Thermodynamic conditions | |
---|---|
Temperature (K) | 300.00 |
Pressure (bar) | 0.0 |
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 | 2021-09-20 02:58:27 |
Cpu time | 33387.46 s |
Wall time | 33381 s |
ns per day | 258.84 |
Seconds per ns | 333.80 |