On Sat, Jul 31, 2021, Hugo Macdermott-Opeskin wrote:
>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.
If Feng has time, the easiest would be to submit a merge request to
gitlab.ambermd.org. But otherwise, send the patch file to me, and I'll
try to take care of it.
Thanks for looking into this. Apologies if an earlier fix got lost.
....dac
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Received on Fri Jul 30 2021 - 18:30:02 PDT
