Dear LAMMPS users and developers,
I am trying to find out how to do GCMC using LAMMPS. I am using the lammps-28Jun14 version with
the most recent version of fix_gcmc.cpp which was obtained from GitHub.
My system is made of some carbon material and water molecules. I want to see the adsorption of CO2 molecules
in this system. My system consists of 10 atom types. So my data file contains 12 atom types because
CO2 molecule contributes 2 more atom types. In the data file the relavant part is as follows:
Masses
1 12.0110 # C_2
2 12.0110 # C_R
3 12.0110 # C_3
4 1.0080 # H_
5 15.9994 # O_2
6 15.9994 # O_R
7 1.0080 # H___A
8 15.9994 # O_3
9 15.9994 # OW
10 1.0080 # HW
11 12.0110 # C of CO2
12 15.9994 # O of CO2
In my input file the relavant part is folows:
molecule 9999 co2.txt
group co2 molecule 9999
fix 2 all nvt temp 298.0 298.0 100.0
fix 3 co2 gcmc 1 10 10 10 123456 298.0 -0.5 0.1 mol 9999 maxangle 180 pressure 0.15
In my file ‘co2.txt’ the atom types for CO2 are given as follows:
Types
1 1
2 2
3 2
In my input file I set the ‘type’ = 10 so that the atom type (1 and 2) in ‘co2.txt’ can be converted to 11 and 12, respectively.
Are these correct way to do a GCMC simulation? What I found strange is that, when I insert ‘printf’ in the function Molecule::compute_mass(),
I found that the masses of the three atoms of CO2 are all 12.0110.
(I am attaching my files.)
Sincerely,
Kijeong Kwac
co2.txt (418 Bytes)
gcmc.data (951 KB)
in.gcmc (2.78 KB)