fix ti/spring

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1

Hi everybody,

how to calculate gibbs free energy in lammps program?

can i use fix ti/spring command in order to?

what are outputs of this command in thermo_style?

2

There is not one way to compute free energies.

See these pages to get started:

PLUMED - http://lammps.sandia.gov/offsite.html#plumed

compute ti command

USER-FEP package and its fix adapt/fep command

Steve

3

The following package is also available in LAMMPS out of the box:

http://lammps.sandia.gov/doc/fix_colvars.html

4

​If you don’t mind using something else you can try
using https://nanochemistry.curtin.edu.au/gulp/

They have a Gibbs free energy calculation option.

5

yes, I just added all these links to the glossary page for

a “free energy” entry.

thanks,
Steve