[NAMD] How to decompose REUS results into electrostatic and van der Waals contributions

From: Canal de Sebassen (thecromicusproductions_at_gmail.com)
Date: Tue Apr 02 2019 - 19:25:08 CDT


I'm post-processing some long REUS simulations and would like to decompose
the free energy I obtain from WHAM into its vdW and electrostatic
components. Is there any way to do this?

Thanks a lot,


This archive was generated by hypermail 2.1.6 : Thu Dec 31 2020 - 23:17:10 CST