Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulations.
Correcting for the free energy costs of bond or angle constraints in molecular dynamics simulations.
Gerhard König,B. Brooks
2015 · DOI: 10.1016/j.bbagen.2014.09.001
Biochimica et Biophysica Acta · 42 Citations
TLDR
Methods to increase the accuracy and precision of free energy calculations by calculating the free energy costs of constraints during post-processing and reducing errors arising from constraints by about an order of magnitude are introduced.