Dump custom command - mol argument

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1

Hi everybody,

I need to dum an xyz file which would contain ONLY water molecules (id != 1) that penetrate a defined spherical region (region id sphere 0 0 0 r).
I also defined:

group group-ID region region-ID

Can I use logical operator (=!) as value for the dump_custom cmd’s argument “mol”?

Or what else could I do?

Cheers

Michele

2

The dump custom command has a region option
as well as a thresh option where you could
define mol != 0. Since water molecules are extended
you probably want to define the region slightly
larger to get all the mols that enter the inner sphere.

Steve