59d762c359fb621d881de1c1e3509bb147f03fcb:
Improved README.md in Tutorial: Revised the README.md file in the tutorial section, making it more coherent and user-friendly. It now contains updated commands and provides clearer instructions for users to follow.
1d29d3ca26c34493bac6b0385b4d349f79a9c0e0:
Modified setup.py: Made several enhancements to setup.py for a smoother user experience:
Now, setup.py automatically copies files from 1.ligprep to 3.setup, eliminating the need for manual intervention.
If there is an existing folder from previous runs (e.g., 1.protein), setup.py creates a new folder (e.g., 1.protein-2) to avoid conflicts.
Implemented an intelligent search in qprep.inp to find the cys bond that requires adding. It then references the atom number in protein.pdb file and incorporates it when calling QligFEP.
d55414d12095ae647152ab52e40c386b1c762885
QligFEP.py: now writes submit.sh files in QligFEP.py based on the cluster specified as an argument (CSB/TETRA) mpi/mpp
27933a85ea29aa381564328b7f2886d29c35a804
Added Template with Comprehensive Scripts: Included a template containing all the necessary scripts for each step of the process. This comprehensive template streamlines the execution of the workflow, enhancing overall efficiency.
35b49f50c76cbca2de3c0e53130e1b558fb38a4d
added python script to call analyzeFEP on every "FEP" folder
59d762c359fb621d881de1c1e3509bb147f03fcb: Improved README.md in Tutorial: Revised the README.md file in the tutorial section, making it more coherent and user-friendly. It now contains updated commands and provides clearer instructions for users to follow.
1d29d3ca26c34493bac6b0385b4d349f79a9c0e0: Modified setup.py: Made several enhancements to setup.py for a smoother user experience: Now, setup.py automatically copies files from 1.ligprep to 3.setup, eliminating the need for manual intervention. If there is an existing folder from previous runs (e.g., 1.protein), setup.py creates a new folder (e.g., 1.protein-2) to avoid conflicts. Implemented an intelligent search in qprep.inp to find the cys bond that requires adding. It then references the atom number in protein.pdb file and incorporates it when calling QligFEP.
d55414d12095ae647152ab52e40c386b1c762885 QligFEP.py: now writes submit.sh files in QligFEP.py based on the cluster specified as an argument (CSB/TETRA) mpi/mpp
27933a85ea29aa381564328b7f2886d29c35a804 Added Template with Comprehensive Scripts: Included a template containing all the necessary scripts for each step of the process. This comprehensive template streamlines the execution of the workflow, enhancing overall efficiency.
35b49f50c76cbca2de3c0e53130e1b558fb38a4d added python script to call analyzeFEP on every "FEP" folder