FEP calculation in LAMMPS using MBX pair style

[Md Sharif Khan]

Hello Marc and Ethan, 

I am wondering if it is possible to include the MBX pair style with the lammps compute feb or fix adapt/feb command. 

https://docs.lammps.org/fix_adapt_fep.html

Recently, I have been trying to calculate the free energy of solvation and would like to use MBX potential in lammps 

Thank you very much 

Best Regards

Khan 

[Francesco Paesani]

Hi Khan,

Yes, all types of simulations supported by LAMMPS using conventional force fields can also be performed with the MB-nrg potentials included in MBX.

All the best,
Francesco

[Md Sharif Khan]

Hello Francesco, 

Thank you for your reply. 

For the compute feb or fix adapt/feb command in Lammps, potentials are required to be included externally. They provided the list of the supported list of the potentials on this page https://docs.lammps.org/fix_adapt_fep.html 

It is probably easily can be added in the pair_*.cpp file according to the note mentioned in the lammps doc- 

It is easy to add new potentials and their parameters to this list. All it typically takes is adding an extract() method to the pair_*.cpp file associated with the potential.

Thank you 

Khan 

[Md Sharif Khan]

Hello Paesani, 

Thank you very much for your reply. 

In Lammps, compute feb or fix adapt/feb command works only for the enlisted pair styles, where MBX is not listed. You can see the doc https://docs.lammps.org/fix_adapt_fep.html

However, they mentioned new pair style could be included by editing pair_*.cpp file of the particular pair style. 

It is easy to add new potentials and their parameters to this list. All it typically takes is adding an extract() method to the pair_*.cpp file associated with the potential.

Thank you very much 

Best Regard

Khan 

On Tuesday, May 16, 2023 at 4:59:11 PM UTC-6 Francesco Paesani wrote:

[Francesco Paesani]

Hi Khan,

I think that you have to try. MBX already defines a new pair style and modifies pair_*.cpp accordingly. From what I see, you should be ready to go but you probably need to experiment a bit.

All the best,

Francesco