Title: | Holo1_0 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271384 |
Program: | Amber 18 |
Author: | Curti, Mariano |
Formula: | C685H1000N180O224Zn |
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 = 81.25326926348608 |
b = 81.25326926348748 |
c = 81.25326926348593 |
α = 109.47 |
β = 109.47 |
γ = 109.47 |
81.25326926 | 0.00000000 | 0.00000000 |
-27.08442090 | 76.60631769 | 0.00000000 |
-27.08442090 | -38.30315421 | 66.34301989 |
Thermodynamic conditions | |
---|---|
Temperature (K) | 300.07 |
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 | 2020-11-26 11:56:58 |
Cpu time | 28765.19 s |
Wall time | 28761 s |
ns per day | 300.42 |
Seconds per ns | 287.59 |