LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
[lammps-users] Free energy of water
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

[lammps-users] Free energy of water


From: Lamm Gro <lammgro@...24...>
Date: Mon, 26 Jun 2017 21:50:29 +0900

Dear LAMMPS users , 

I want to calculate water free energy by fix adapt/fep command .

The pair-style lj/cut/soft  ( http://lammps.sandia.gov/doc/pair_lj_soft.html ) says : 

The coul/cut/softcoul/long/soft and tip4p/long/soft substyles are designed to be combined with other pair potentials via the pair_style hybrid/overlay command. This is because they have no repulsive core. Hence, if used by themselves, there will be no repulsion to keep two oppositely charged particles from overlapping each other. In this case, if lambda = 1, a singularity may occur.

According to the above mentioned description can you please let me know how I can do this calculation ? 
Actually I am not completely familiar with this Fix command I have started reading some papers , I would be grateful if you also can give me some hints about that . 

Regards,
Saeed.