Problems of fix GCMC in triclinic box

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1

Dear Aidan

sheartest.in (4.27 KB)

wateroffset.molecule (543 Bytes)

2

Yes, this is a known issue, cause is so far unknown. Sorry.

3

I just checked in a fix for this problem. See attached.

fix_gcmc.cpp (66.9 KB)

4

While this eliminates the lost atom error, it turns out there were a
lot more changes required to actual do the triclinic insertions
correctly. See next LAMMPS update for fully-functional code.