diff --git a/doc/src/fix_ipi.rst b/doc/src/fix_ipi.rst index 15a2235b91..4b9bed3d26 100644 --- a/doc/src/fix_ipi.rst +++ b/doc/src/fix_ipi.rst @@ -35,23 +35,23 @@ Description """"""""""" This fix enables LAMMPS to be run as a client for the i-PI Python -wrapper :ref:`(IPI) `. i-PI is a universal force engine, +wrapper :ref:`(IPI) `. i-PI is a universal force engine, designed to perform advanced molecular simulations, with a special -focus on path integral molecular dynamics (PIMD) simulation. -The philosophy behind i-PI is to separate the evaluation of the +focus on path integral molecular dynamics (PIMD) simulation. +The philosophy behind i-PI is to separate the evaluation of the energy and forces, which is delegated to the client, and the evolution of the dynamics, that is the responsibility of i-PI. This approach also simplifies combining energies computed from different codes, which -can for instance be useful to mix first-principles calculations, -empirical force fields or machine-learning potentials. -The following publication :ref:`(IPI-CPC-2014) ` discusses the +can for instance be useful to mix first-principles calculations, +empirical force fields or machine-learning potentials. +The following publication :ref:`(IPI-CPC-2014) ` discusses the overall implementation of i-PI, and focuses on path-integral techniques, while a later release :ref:`(IPI-CPC-2019) ` introduces several -additional features and simulation schemes. +additional features and simulation schemes. -The communication between i-PI and LAMMPS takes place using sockets, -and is reduced to the bare minimum. All the parameters of the dynamics -are specified in the input of i-PI, and all the parameters of the force +The communication between i-PI and LAMMPS takes place using sockets, +and is reduced to the bare minimum. All the parameters of the dynamics +are specified in the input of i-PI, and all the parameters of the force field must be specified as LAMMPS inputs, preceding the *fix ipi* command. The server address must be specified by the *address* argument, and @@ -81,7 +81,7 @@ Obtaining i-PI A simple version of the i-PI package, containing only files needed for use with LAMMPS, is provided in the tools/i-pi directory. We recommend you -obtain the latest stable version from the github repository of i-PI, +obtain the latest stable version from the github repository of i-PI, or from the python package index. Restart, fix_modify, output, run start/stop, minimize info