[lammps-users] msi2lmp

hi

I am a new user of lammps . I worked with materials studio but now I want to convert my material studio files to lammps files my file is *.car file and I used msi2lmp in tools of lammps but in converting I faced with problems . I attach these files . this the zeolites polymer with Na and H2O . I want to calculate the diffusion of H2O molecules . Please help me in converting this file and pleasd guide me how should I write the input file for calculation of H2O diffusion in zeolites . thanks a lot

Ramin
phd student of Istanbul technical university
[email protected]…24…

the errors

Unable to find mass for o2z
Unable to find mass for si4z
Unable to find mass for al4z
Unable to find mass for o2*
Unable to find mass for h1o
Unable to find equivalent type for o2z
Unable to find vdw data for o2z
Unable to find equivalent type for si4z
Unable to find vdw data for si4z
Unable to find equivalent type for al4z
Unable to find vdw data for al4z
Unable to find equivalent type for o2*
Unable to find vdw data for o2*
Unable to find equivalent type for h1o
Unable to find vdw data for h1o
Unable to find equivalent type for o2z
Unable to find equivalent type for si4z
Unable to find bond data for o2z si4z
Unable to find equivalent type for o2z
Unable to find equivalent type for al4z
Unable to find bond data for o2z al4z
Unable to find equivalent type for o2*
Unable to find equivalent type for h1o
Unable to find bond data for o2* h1o
Unable to find equivalent type for si4z
Unable to find equivalent type for o2z
Unable to find equivalent type for al4z
Unable to find angle data for si4z o2z al4z
Unable to find equivalent type for o2z
Unable to find equivalent type for si4z
Unable to find equivalent type for o2z
Unable to find angle data for o2z si4z o2z
Unable to find equivalent type for o2z
Unable to find equivalent type for al4z
Unable to find equivalent type for o2z
Unable to find angle data for o2z al4z o2z
Unable to find equivalent type for h1o
Unable to find equivalent type for o2*
Unable to find equivalent type for h1o
Unable to find angle data for h1o o2* h1o
Unable to find equivalent type for al4z
Unable to find equivalent type for o2z
Unable to find equivalent type for si4z
Unable to find equivalent type for o2z
Unable to find torsion data for al4z o2z si4z o2z
Unable to find equivalent type for si4z
Unable to find equivalent type for o2z
Unable to find equivalent type for al4z
Unable to find equivalent type for o2z
Unable to find torsion data for si4z o2z al4z o2z

zeolite.car (64.3 KB)

zeolite.mdf (77 KB)

Msi2lmp is a (old) user-contributed program to LAMMPS
which no one really supports. So someone who uses it will
have to answer your question. I assume you have provided
it the MSI potential files that it needs to find these parameters.

Possibly, Jeff can advise you.

Steve