Hi Alex,
constraint pulling has a bug in 4.5.5, see:
http://redmine.gromacs.org/issues/825. I'm guessing that's causing your
problems. Fixing it is very easy (see the link) or you can also use an
earlier version like 4.5.3 that works.
Best,
Jaakko
On 9.10.12 2:26 , Christopher Neale wrote:
Please post your entire .mdp file and a snip of the output in your pullf and
pullc files.
(Your initial post on this topic was also missing these, although the text
reads as if you intended to include them).
I'll note that there are no forces when using constraints, so the fact that you
get zero forces for a constrained run
is not really surprising. I guess the thing is that it doesn't work to keep
atoms in place for you,
which we can help you with if you post more details.
Chris.
-- original message --
Following up on this post. I've tried the same runs using version 4.0.7,
which gave immediate segmentation faults. Not sure if this is a clue or a
trivial consequence of switching versions, but there it is.
Any other ideas why the pullf output just contains zeros?
Cheers,
Alex
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