ohmms Free Energy Users' guides

Table of Contents

1.

2. Proposal for ohmms DTD (schema)

Introduction

Basic elements: parameter and attrib

Common attribute names

3. Changes from previous schema

Summary of the changes

Transformations of old xml files

I. Reference Pages for ohmms dtd/schema

acceptor - Decides whether or not to accept a proposed particle configuration change.

application - A description of an application used to perform a simulation

atom - A generic atomic data-type.

attrib - An attribute of a particle set.

ensemble - A method to propagate a particle set.

filename - A file.

freemc - Executes a simulation of free energies using the Wang-Landau method

group - A generic group of one datatype or one kind.

keyword - keywords to classify the project.

kpoint - A description of k-points for quantum Hamiltonians.

loop - A description of how to move a particle set.

mcupdate - Attempts particle configuration moves until one is accepted.

mdsim - An execution thread of a simulation

nebsim - An execution of Nudged-Elastic-Band simulations

neb - A set of controlling parameters for NEB.

parameter - A generic parameter of a simple type.

particlelayout - A description of a particle layout.

particleset - A set of particles with/without a unitcell.

particlesets - A list of any number of particle sets.

potential - A model Hamiltonian.

process - An execution thread of a simulation

project - A description of a simulation or a process of a simulation

random - A description of the random number generator(s)

record - A description of how to report the calculations.

simulation - A start of a simulation

stepper - Generates candidate particle configuration changes by displacing atoms.

summary - A description of a simulation

transform - A transformation on a particle set.

unitcell - A unitcell definition.