[gmx-users] Missing interactions error during alchemical free energy calculation

hyunjink at andrew.cmu.edu hyunjink at andrew.cmu.edu
Thu Dec 6 05:28:11 CET 2012


I had the following error while I ran alchemical free energy calculation.

A list of missing interactions:
        LJC Pairs NB of    452 missing      1
          exclusions of  39702 missing      1

Molecule type 'Other_chain_T'
the first 10 missing interactions, except for exclusions:
        LJC Pairs NB atoms    8   29           global     8    29

I have searched your previous discussion about this issue and found that
you discussed about this on this error in this March. I saw you suggested
users to use -pd instead of domain decomposition. However, I wonder
whether any more progress on this issue.

Thanks in advance.


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