I’m running a simulation for which I would like to dynamically exclude some atoms from the neighbour list building. It semms that when using a dynamic group the neig_modify command simply ignores it. I found another issue where this problem was commented but no solution was provided for this particular issue.
neigh_modify works perfectly fine with static groups and I checked that my dynamic groups are not empty
Example:
region ss sphere 50 50 50 100
group mobile_static region ss
group mobile_dynamic dynamic all region ss every 1
neigh_modify every 1 exclude group mobile_dynamic
The command excludes properly for static but not for dynamic
From looking at the source code that updates the group bitmasks for atoms, I can see that there could be an issue using dynamic groups for neighbor lists, since they are updated after the neighbor list build.
I can confirm that. We are looking into what would be a proper solution for this, but for the time being the only path would be to throw and error when dynamics groups are used for neighbor list exclusions.