On 2/16/17 9:17 AM, Mark Abraham wrote:
Hi,
Great. To check that I understand you, do you think it should it read
"Ordering is the reverse of that in -hbn index file?"
While this has been a point of confusion in the past, I think we have to be
careful with the wording here. The ordering o
Hi,
Great. To check that I understand you, do you think it should it read
"Ordering is the reverse of that in -hbn index file?"
Mark
On Thu, Feb 16, 2017 at 2:32 PM wrote:
> Hi,
>
> I just realized that the hbond tool works fine, but produces output in
> reverse order. The "bug" is in the manu
Hi,
I just realized that the hbond tool works fine, but produces output in
reverse order. The "bug" is in the manual that states:
* -hbm: existence matrix for all hydrogen bonds over all frames, this
also
contains information on solvent insertion into hydrogen bonds.
Ordering is
ide
Hi,
I'm not sure whether I properly understand your description of the
behaviour. But if you think you have a case where the tool doesn't do what
its documentation says, please open an issue at https://redmine.gromacs.org
and attach a tarball of files that will help us diagnose and fix it :-)
Mar
Dear Gmx users,
using GROMACS version 2016.1, I found the following error in the output of the
gmx hbond routine: when computed from different groups, where one is a subset
of the other one, hbonds from the same acceptor/donor pair do not match.
I known that this error has been already widely d
