GENERAL INFO
| Title: | protein2_rox_2znp_md2 |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/479830 |
| Program: | Amber 22 |
| Author: | Curti, Mariano |
| Formula: | C754H1068N184O235SZn2 |
| Calculation type: | Molecular Dynamics (NPT)
T=Langevin P=Monte Carlo |
SETTINGS
| Parameter | Value |
|---|---|
| dt | 0.00200 |
| nstlim | 20000000 |
| ellapsed time (ps) | 40000 |
| 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 = 82.50720956147315 |
| b = 82.50720956147829 |
| c = 82.50720956147626 |
| α = 109.47 |
| β = 109.47 |
| γ = 109.47 |
Lattice vectors
| 82.50720956 | 0.00000000 | 0.00000000 |
| -27.50240097 | 77.78854395 | 0.00000000 |
| -27.50240097 | -38.89426727 | 67.36685791 |
JOB |
Averages
| Thermodynamic conditions | |
|---|---|
| Temperature (K) | 300.00 |
| Pressure (bar) | 0.0 |
Timing
| Environment | |
|---|---|
| CUDA_VISIBLE_DEVICES | 1 |
| CUDA Capable Devices Detected | 1 |
| CUDA Device ID in use | 0 |
| CUDA Device Name | Tesla P100-PCIE-12GB |
| CUDA Device Global Mem Size | 12198 MB |
| CUDA Device Num Multiprocessors | 56 |
| CUDA Device Core Freq | 1.33 GHz |
| Timing | |
|---|---|
| Start | 2024-05-25 00:35:19 |
| Cpu time | 24064.33 s |
| Wall time | 24127 s |
| ns per day | 143.24 |
| Seconds per ns | 603.17 |
Report data
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