Commit 708d24b5 authored by Donal MacKernan's avatar Donal MacKernan

added basic readme.rst file to git folder for WIP-PI-meta-py

parent c5975c29
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......@@ -57,11 +57,12 @@ WIP-PI-meta-py
into YYYY process, which in turn should allow ZZZZ to be simulated. If successful, this could make it possible to
produce compound AAAA while avoiding expensive process BBBB and CCCC."
This module is a python based extension of the E-CAM PI-hydration software module which was written in the lammps
scipting language. It consists of a complete rewrite of that module into python; the use of pylammps as a pyton wrapper of
LAMMPS which greatly enhances its adaptability, and is combined with PLUMED, in partular metadynamics, and allows modification
of forecfields during the course of sampling, such as changes in hydration levels in the context of thermodynamic perturbation.
This greatly enhances the speed at which optimal hydration levels can be searched.
.. This module is a python based extension of the E-CAM PI-hydration software module which was written in the lammps
scipting language. It consists of a complete rewrite of that module into python; the use of pylammps as a pyton wrapper of
LAMMPS which greatly enhances its adaptability, and is combined with PLUMED, in partular metadynamics, and allows modification
of forecfields during the course of sampling, such as changes in hydration levels in the context of thermodynamic perturbation.
This greatly enhances the speed at which optimal hydration levels can be searched.
The E-CAM library is purely a set of documentation that describes software development efforts related to the project. A
*module* for E-CAM is the documentation of the single development of effort associated to the project.In that sense, a
module does not directly contain source code but instead contains links to source code, typically stored elsewhere. Each
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