From: Jérôme Hénin (jerome.henin_at_ibpc.fr)
Date: Tue Sep 21 2021 - 07:55:34 CDT
Dear Sébastien,
I just ran a test with NAMD 2.14, and I cannot reproduce the issue you describe. Can you send me your input files off-list?
Best,
Jérôme
----- On 8 Sep 21, at 8:53, Sébastien Hoyas <sebastien.hoyas.pro_at_gmail.com> wrote:
> 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 |
> 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
> |
> 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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