Hi,
I want to use fix GCMC to calculate water adsorption in MOF (Files are attached). The problem is that after some steps, the simulation stops without errors. could you help me to find the source of the problem? I am using 2023 version.
sincerely yours,
water-TIP4P-2005-2.mol (617 Bytes)
input.txt (4.5 KB)
MOF.lmpdat (738.2 KB)
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The manual explicitly says that all Coulomb interactions should be handled by a single substyle with TIP4P support. Therefore, you have to change the pair style from
pair_style hybrid/overlay lj/cut/coul/long 12.0 lj/cut/tip4p/long 5 6 6 9 0.1546 12.0
to
pair_style lj/cut/tip4p/long 5 6 6 9 0.1546 12.0
and update the pair_coeff accordingly.
Thanks a lot for the reply,
But how I should set the pair style for the mof atoms? By lj/cut/tip4p/long and using NULL for O-type and H-type?
No need. All the atoms other than the O-type provided in lj/cut/tip4p/long are treated as they would if lj/cut/coul/long was used, except when they are interacting when the O-type from the water molecule.
Simon
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Thank you very much 
Hi dear @hothello,
Excuse me for reissuing the problem. I changed the pair style and pair_coeffs, but still have the same problem…
I can provide little help without an ERROR message. First of all, follow the guidelines and provide all the relevant information. The only suggestion I can do is to run LAMMPS with one processor, or on a different computer, to intercept the STDERR.