how does NAMD know which residue to (de)couple

From: Qasim Pars (
Date: Sun Jun 21 2020 - 17:28:19 CDT

Dear users,

Please look the input file in this free energy tutorial:
How does NAMD know which residue to (de)coupled during the hydration free
energy calculation? Note that it's the first residue in the tutorial.

If I want to decouple the third residue in the psf/pdb for the solvation
free energy calculation, what should I do in the input file? ( that is, I
want to calculate the solvation free energy of the third residue).

Any help will be appreciated.


Qasim Pars

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