Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Information and Modeling"
DOI: 10.1021/acs.jcim.1c00909
Abstract: We describe a step-by-step protocol for the computation of absolute dissociation free energy with GROMACS code and PLUMED library, which exploits a combination of advanced sampling techniques and nonequilibrium alchemical methodologies. The computational protocol has… read more here.
Keywords: dissociation free; free energy; virtual double; absolute dissociation ... See more keywords
Erratum: Virtual double-well potential for an underdamped oscillator created by a feedback loop (2022 J. Stat. Mech. 053209)
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Statistical Mechanics: Theory and Experiment"
DOI: 10.1088/1742-5468/acd697
Abstract: In this note, we correct the expression of the switching rate of the potential barrier for a system at temperature T expressed in equation (8) and derived in appendix B. We also update below all… read more here.
Keywords: well potential; virtual double; energy; double well ... See more keywords