gcmc for water

Dear Lammps Users
Kind Attention: Paul Crozier, Sabine Leroch

I am also interested in running GCMC for water (TIP3P/TIP4P) for my
system. My system is small enough that it can be run on a single core.
Could you advise me on how to obtain the current patch - or develop my own?
Do you foresee any conflicts/issues if GPUs are used (lj/cut/coul/long/gpu) ?

Thanks,
Manish Agarwal
<[email protected]>
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The GCMC in LAMMPS currently does not allow molecule insertion/deletions, but hopefully we'll have some basic capability along these lines soon (on the order of months away).

There are conflicts/issues if GPUs are used and if lj/cut/coul/long is used. To my knowledge, fix GCMC has not been ported to run on GPUs, so the actual GCMC computation would not be accelerated at all. And fix GCMC is not set up to handle long-range electrostatics, so you'd be stuck with lj/cut/coul/cut or similar.

Paul