Home   Manual

Preparation of LAMMPS input file from Avagadro


#1

Dear Friends,

I am writing to inquire about making LAMMPS input file from Avagadro. but,
it seems that avagadro can create input file for lots of softwares like
gromax and etc except LAMMPS!

So, as I am going to use LAMMPS, please kindly let me know Avagdro is a
suitable tool or not.

Best regards,
Bahman


#2

I am writing to inquire about making LAMMPS input file from Avagadro. but, it seems that avagadro can create input file for lots of softwares like gromax and etc except LAMMPS!

There is a beta input generator, but it depends a lot on what you want to do with LAMMPS. There are so many possible calculations with LAMMPS that we want feedback from users.

What kinds of calculations do you want to do?

Thanks very much,
-Geoff


#3

Dear Geoff,

Thank you very much for your response. Actually, I am almost sure that Avgadro is not still able to generate lammps data format (https://lammps.sandia.gov/doc/2001/data_format.html)’.

So, after making a molecule we cannot export the required information like number of dihedrals, number of impropers automatically. Actually, these information can be observed in view / properties section. However, it is not possible to save or export these data.

Best Retards,

bahman