[AMBER] N_OF_BONDS colvar and PBC

From: Hugo Macdermott-Opeskin <hugomacdermott.gmail.com>
Date: Sat, 31 Jul 2021 10:10:57 +1000

Hi all,

I wanted to raise the fact that the NFE colvar N_OF_BONDS does not compute
distances (and hence coordination numbers) under the nearest image
convention. I ran into this problem when I was trying to compute some
coordination numbers for an ion in water, and getting some strange values.

Myself and Feng Pan wrote a patch to nfe_colvar.F90 that uses the nearest
image convention (a few very simple changes). I thought you all might be
interested and I can send source code if you like.

I raised this a few years ago, but thought I might again given that this is
still the case in AMBER20

*Hugo MacDermott-Opeskin*
PhD Candidate, RSC ANU
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Received on Fri Jul 30 2021 - 17:30:02 PDT
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