Title: | SP1_crystal_md9 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/275739 |
Program: | Amber 18 |
Author: | Curti, Mariano |
Formula: | C2200H3598N623O665S8Zn2 |
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 = 94.14011985661422 |
b = 94.14011985658986 |
c = 94.14011985662091 |
α = 109.47 |
β = 109.47 |
γ = 109.47 |
94.14011986 | 0.00000000 | 0.00000000 |
-31.38003742 | 88.75615707 | 0.00000000 |
-31.38003742 | -44.37807316 | 76.86508987 |
Thermodynamic conditions | |
---|---|
Temperature (K) | 299.96 |
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-PCIE-16GB |
CUDA Device Global Mem Size | 16160 MB |
CUDA Device Num Multiprocessors | 80 |
CUDA Device Core Freq | 1.38 GHz |
Timing | |
---|---|
Start | 2021-11-08 19:12:19 |
Cpu time | 41420.13 s |
Wall time | 41528 s |
ns per day | 208.06 |
Seconds per ns | 415.26 |