fix gcmc pressure problem

Dear LAMMPS users,

I am trying to use fix gcmc to calculate density vs chemical potential for water (TIP3P) at 400K.
However I am not sure whether gcmc gives any right values. Compare to Towhee density looks ok, but pressure does not. I also performed fix nvt to see pressure values with 10 water molecules. And average pressure from nvt is around 0.018.

FYI, I have attached my input files and result (mu=-8000K which is equal to -15.8976 kcal/mol). lammps-15May15 is used.



DATA.FILE1 (381 Bytes)

in.gcmc (1.38 KB)

water.mol (482 Bytes)

PARM.FILE (497 Bytes)

mu-8000_density.300.log (65.7 KB)

Sorry, but the information in the email tells me nothing about the problem, or if a problem even exists. You will have to try a lot harder.