The alchemical correction factor originally used the formula:
correction_factor = -1.0((norm_newPE - alc_newPE) - (oldPE - alc_oldPE))(1/nc_integrator.kT),
where
norm_newPE is the potential energy at the end of the NCMC iteration using softcore interactions,
alc_oldPE is the potential energy at the start of the NCMC iteration using softcore interactions,
and norm_newPE and oldPE refer to the potential energies at the end of the NCMC iteration respectively using the normal steric/electrostatic interactions. (the kT portion is to cast the potential energy in terms of kT).
The actual correction factor should be:
correction_factor = (alc_oldPE - oldPE + norm_newPE - alc_newPE)*(1/nc_integrator.kT)
With the semi-cycle worked out in the attached picture.
davidlmobley
commented
7 years ago
The alchemical correction factor originally used the formula: correction_factor = -1.0((norm_newPE - alc_newPE) - (oldPE - alc_oldPE))(1/nc_integrator.kT), where norm_newPE is the potential energy at the end of the NCMC iteration using softcore interactions, alc_oldPE is the potential energy at the start of the NCMC iteration using softcore interactions, and norm_newPE and oldPE refer to the potential energies at the end of the NCMC iteration respectively using the normal steric/electrostatic interactions. (the kT portion is to cast the potential energy in terms of kT).
The actual correction factor should be: correction_factor = (alc_oldPE - oldPE + norm_newPE - alc_newPE)*(1/nc_integrator.kT) With the semi-cycle worked out in the attached picture.