From: Sébastien Hoyas (sebastien.hoyas.pro_at_gmail.com)
Date: Wed Sep 08 2021 - 01:53:43 CDT
Dear NAMD users,
I am running ABF calculations. My reaction coordinate is split into
multiple windows that I need to merge.
I followed the instructions in the tutorials and in the colvar manual (
http://www.ks.uiuc.edu/Training/Tutorials/science/channel/channel-tut.pdf,
https://www.ks.uiuc.edu/Research/namd/2.14/ug/node59.html#SECTION000126200000000000000
)
I added all the *.grad, *.count files in the same directory, adapted the
colvar file with the full range of boundaries and added the "inputPrefix"
(followed by the windows names) in the abf section and run 0 steps). I do
not get any errors, but it does not produce the merged .pmf, .count and
.grad (I am running calculations with NAMD 2.14).
However, it works perfectly with NAMD 2.13.
Is this a bug, or is there some additional keywords that must be added when
using NAMD 2.14?
Thank you in advance.
Regards,
Sébastien
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