Are there any free energy calculation examples using lammps?

Dear All users,

I wanted to start doing free energy calculation for a simple system. Could anybody please refer me

to an example of such these calculations by using lammps?

Have a look at compute ti, fix adapt, the USER-FEP package.

Steve

Dear Steve,

Thank you for your reply.

Have a look at compute ti, fix adapt, the USER-FEP package.

​or USER-COLVARS or PLUMED or ​fix spring or fix smd or ... there are many,
many ways to compute all kinds of free energies. well, strictly speaking,
all you can compute are free energy *differences*.

Dear Axel,

Thanks. I went to colvars website. I think the manual can be good to get know how I can calculate PMF and free energy.

Dear Axel,

Thanks. I went to colvars website. I think the manual can be good to get know how I can calculate PMF and free energy.

A manual is not a tutorial.

I see.

I did not say that “This is a good tutorial and this can make free energy calculation as a piece of cake for me”.

I see.

I did not say that “This is a good tutorial and this can make free energy calculation as a piece of cake for me”.

Neither did I imply you did. Yet you seem to be confusing the purpose of a manual (teach you which flags and features are available and describe the syntax) with an instruction for how a particular method is applied. That is thermo of text books, tutorials and advisers.

Anyway…

If you are interested in absolute free energies (Hamiltonian switching, difference to an analytically calculated Einstein crystal or ideal gas), drop me an email.