GCMC simulations in lammps

Dear all,

I want to perform gcmc simulations in lammps using fix gcmc command. I have fixed the surface which consists of two layers. I want to insert water molecules in to that. I have read from the lammps manual, that inserted molecule should be pre defined using molecule command line

molecule ID file

I have issued the gcmc command in the input file as follows:

molecule 1 my_water.data
fix 2 all gcmc 10 1000 1000 1 29494 298.0 -0.5 0.01 mol my_water

I have two queries:

  1. I got the following error,

"ERROR on proc 0: Unknown section in molecule file ", I do not know how to mention input for exchangeable molecules in gcmc.

  1. In manual it is mentioned that, if the exchanged particles are molecules then mention in the fix gcmc command as “molecule yes” and some other place it is mentioned as “mol”, which one needs to be considered?

Thanks for a reply in advance,

Regards,

Mohan

Dear all,

I want to perform gcmc simulations in lammps using fix gcmc command. I have fixed the surface which consists of two layers. I want to insert water molecules in to that. I have read from the lammps manual, that inserted molecule should be pre defined using molecule command line

molecule ID file

I have issued the gcmc command in the input file as follows:

molecule 1 my_water.data
fix 2 all gcmc 10 1000 1000 1 29494 298.0 -0.5 0.01 mol my_water

I have two queries:

  1. I got the following error,

"ERROR on proc 0: Unknown section in molecule file ", I do not know how to mention input for exchangeable molecules in gcmc.

  1. In manual it is mentioned that, if the exchanged particles are molecules then mention in the fix gcmc command as “molecule yes” and some other place it is mentioned as “mol”, which one needs to be considered?

Thanks for a reply in advance,

Regards,

Mohan

The error refers to the format of your molecule file,
which you list as my_water.data. Compare it
to the format the molecule doc page explains
it should be.

Steve

Hello sir,

Thanks for a quick reply. Please find the attached .mol file used as a input molecule for lammps. Can you please suggest me any example file format that can be used as reference molecule for lammps.

Thanks & regards,

Mohan

wat.mol (503 Bytes)