VMD-L Mailing List

From: Daniel STERBULEAC (daniel.sterbuleac_at_usm.ro)
Date: Sun Feb 14 2021 - 16:46:12 CST

Dear Manas,

the NAMD energy plugin does not compute the free energy (dG), it computes
the total interaction energy. In order to obtain the free energy you should
consider different methods such as FEP, TI or LIE, which could be employed
using CaFE VMD plug-in, CHARMM-GUI, or other methods.

Regards,
Daniel