We are still in beta. all codes are subject to changes.
An implementation of the AWSEM coarse-grained protein folding forcefield in OpenMM
Example: 1r69.
steup simulation folder:
python3 YOUR_OPENAWSEM_LOCATION/mm_create_project.py 1r69 --frag
run the simulation:
python3 mm_run.py 1r69
compute energy and Q:
python3 mm_analysis.py 1r69 > energy.dat
```
In comparison with the previous version, the q_value calculation inside the code has been modified in accordance with the default CACA Q as defined as Qw and Qo. There is a Qflag inside the newly added function (0 for Qw, 1 for Qo)