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Published 20 hours ago • verified publisher icon plumed

gromacs 2022

Open carlocamilloni opened this issue 2 years ago • 3 comments

I have uploaded a new gmx2022.2 patch, this needs some testing but should work better than the former, testing and feedbacks are welcomed (@andreashlarsen)

carlocamilloni avatar Sep 12 '22 09:09 carlocamilloni

thank you, @carlocamilloni

andreashlarsen avatar Sep 12 '22 12:09 andreashlarsen

@carlocamilloni I tested -hrex in order to port #831 also to gromacs 2022. The fix avoids the deadlock, and so it should be included (I added it already). However, -hrex seems not to work correctly (acceptance is always 1.0).

I am not sure I have time to fix it soon. Should we disable with an error perhaps in the patch for 2022?

GiovanniBussi avatar Sep 16 '22 14:09 GiovanniBussi

@GiovanniBussi Does the fix worked?

carlocamilloni avatar Sep 22 '22 08:09 carlocamilloni