diff --git a/.gitignore b/.gitignore index 80f1a76..cbcbd83 100644 --- a/.gitignore +++ b/.gitignore @@ -1,5 +1,5 @@ .DS_Store *.o *.mod -a.out build_* +a.out diff --git a/CONTENTS.md b/CONTENTS.md index b265619..5eef145 100644 --- a/CONTENTS.md +++ b/CONTENTS.md @@ -7,8 +7,7 @@ for easier comparison of the typical test results. Although links are provided here to the individual files, it is expected that you will have downloaded them all together. -Not all the examples have online files: -in some cases the code was provided in the text. +Not all the examples have online files: in some cases the code was provided in the text. The utility module files [averages_module.f90](averages_module.f90), diff --git a/GUIDE.md b/GUIDE.md index 75c573d..8bbc2a0 100644 --- a/GUIDE.md +++ b/GUIDE.md @@ -36,8 +36,7 @@ selecting `molecules="chain"`, an appropriate number of atoms, for example `n=13 and `velocities=.true.` if required. There is an option `constraints=.true.` if the velocities should be chosen with constraints applied relative to the bonds between neighbouring atoms in the chain. -A utility program, -`adjust` takes in an MC or MD configuration and +A utility program, `adjust`, takes in an MC or MD configuration and scales the velocities to change the kinetic energy per atom by a specified amount, and/or the positions (and the box length) to change the density by a specified amount. You may prefer to write your own program or script to perform these types of operation. diff --git a/mc_nvt_lj_re.f90 b/mc_nvt_lj_re.f90 index d4e3211..85b5cb8 100644 --- a/mc_nvt_lj_re.f90 +++ b/mc_nvt_lj_re.f90 @@ -2,6 +2,29 @@ ! Monte Carlo, NVT ensemble, replica exchange PROGRAM mc_nvt_lj_re + !------------------------------------------------------------------------------------------------! + ! This software was written in 2016/17 ! + ! by Michael P. Allen / ! + ! and Dominic J. Tildesley ("the authors"), ! + ! to accompany the book "Computer Simulation of Liquids", second edition, 2017 ("the text"), ! + ! published by Oxford University Press ("the publishers"). ! + ! ! + ! LICENCE ! + ! Creative Commons CC0 Public Domain Dedication. ! + ! To the extent possible under law, the authors have dedicated all copyright and related ! + ! and neighboring rights to this software to the PUBLIC domain worldwide. ! + ! This software is distributed without any warranty. ! + ! You should have received a copy of the CC0 Public Domain Dedication along with this software. ! + ! If not, see . ! + ! ! + ! DISCLAIMER ! + ! The authors and publishers make no warranties about the software, and disclaim liability ! + ! for all uses of the software, to the fullest extent permitted by applicable law. ! + ! The authors and publishers do not recommend use of this software for any purpose. ! + ! It is made freely available, solely to clarify points made in the text. When using or citing ! + ! the software, you should not imply endorsement by the authors or publishers. ! + !------------------------------------------------------------------------------------------------! + ! Takes in a configuration of atoms (positions) ! Cubic periodic boundary conditions ! Conducts Monte Carlo at the given temperature diff --git a/python_examples/CONTENTS.md b/python_examples/CONTENTS.md index 5954692..f9b05a5 100644 --- a/python_examples/CONTENTS.md +++ b/python_examples/CONTENTS.md @@ -7,8 +7,7 @@ for easier comparison of the typical test results. Although links are provided here to the individual files, it is expected that you will have downloaded them all together. -Not all the examples have online files: -in some cases the code was provided in the text. +Not all the examples have online files: in some cases the code was provided in the text. We have only provided a *selection* of examples in Python, whereas the full set is provided in Fortran. diff --git a/python_examples/GUIDE.md b/python_examples/GUIDE.md index 1819f8f..a1e77a9 100644 --- a/python_examples/GUIDE.md +++ b/python_examples/GUIDE.md @@ -12,7 +12,7 @@ Variables may be created and redefined at runtime, as required. Object-oriented programming fits very well with the Python design, but it is well suited to other styles as well. It is widely used as a vehicle to introduce students to scientific programming. -For an excellent introductory text, see +For an excellent introductory text, see: * _Learning Scientific Programming with Python,_ C Hill (Cambridge University Press, 2015).