[lammps-users] simulating molecules

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1

hi Lammps_users

i am a beginner to Lammps. i am trying to model water flow in channels. can you please tell me how to give initial position and velocities for water molecules?

thanking you in advance

safron

2

Dear Safron

you can use Packmol (or VMD) software for this purpose. it gives for you initial position of molecules, then you can use velocity command for assign velocity.
http://www.ime.unicamp.br/~martinez/packmol

Yasti

3

The coords and the topology of the water molecules needs
to be input to LAMMPS in the data file via the read_data command.
The tools Yasti mentions can be used to help create the data file.

Steve