In the article (10.1021/acs.jcim.3c00013) about the ABFEP calculation by FEP+, I was particularly intrigued by the FEP window schemes you employed for both neutral and charged ligands. Specifically, I am referring to the following passages:
- "For the complex FEP (lower leg in Figure 1), a total of 68 and 108 λ windows were used for neutral and charged ligands, respectively. For neutral ligands, the charges of ligand atoms were turned off linearly in the first 22 windows and then vdw interactions were turned off in an empirical nonlinear schedule in the last 46 windows."
- "The charges of ligand atoms were turned off in the first 30 windows with an empirical nonlinear schedule, while vdw interactions were turned off nonlinearly in the last 30 windows."
I am writing to inquire about the possibility of obtaining the specific λ values used in these window schemes for the solvated ligand side and the complex side. Having access to this detailed information would greatly enhance my understanding of the methodology and potentially enable me to apply it in my own research endeavors.
I would be incredibly grateful if the λ values for the aforementioned window schemes could be provided.
In the article (10.1021/acs.jcim.3c00013) about the ABFEP calculation by FEP+, I was particularly intrigued by the FEP window schemes you employed for both neutral and charged ligands. Specifically, I am referring to the following passages:
I am writing to inquire about the possibility of obtaining the specific λ values used in these window schemes for the solvated ligand side and the complex side. Having access to this detailed information would greatly enhance my understanding of the methodology and potentially enable me to apply it in my own research endeavors.
I would be incredibly grateful if the λ values for the aforementioned window schemes could be provided.