hs_alkane
Fortran2003 code (with C and Python bindings) implementing hard-sphere alkane models
Science Score: 67.0%
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Repository
Fortran2003 code (with C and Python bindings) implementing hard-sphere alkane models
Basic Info
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- Stars: 1
- Watchers: 1
- Forks: 1
- Open Issues: 0
- Releases: 0
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Metadata Files
README.md
hs_alkane
Fortran2003 code (with C bindings) implementing hard-sphere alkane models as described in the following papers from the Monson group at the University of Massachusetts.
- A. P. Malanoski and P. A. Monson, J. Chem. Phys. 110, 664 (1999).
- M. Cao, A. P. Malanoski, J.W. Schroer, P. A. Monson, Fluid Ph. Equilibria 228-229, 75 (2005).
- M. Cao and P. A. Monson, J. Phys. Chem. B 113, 13866 (2009).
This code was created for the work reported in Bridgwater & Quigley, "Lattice-switching Monte Carlo method for crystals of flexible molecules", Phys. Rev. E 90, 063313 (2014). These are fun models to play with so others users may find the code useful/interesting. No guarantee of fitness for any particular purpose is implied by that statement.
Monte Carlo moves
Routines which implement the following Monte Carlo trial moves are included.
- Translation of a randomly selected entire alkane chain -
alkane_translate_chain - Rigid rotation of a randomly selected chain about the position of the first bead -
alkane_rotate_chain - Rotation around a randomly selected torsion angle along the chain -
alkane_bond_rotate - Configurational bias Monte Carlo moves (regrowth of the chain from a randomly selected bead) -
alkane_grow_chain - Parrinello-Rahman type changes to the lattice vectors defining the simulation cell -
alkane_box_resize
Visualisation
The chain topology and snapshots of bead positions are written to chain.psf and chain.dcd respectively, suitable for visualisation in VMD. The routines for this in vis_module.f90 might be useful for others who are stuggling to read/write to these formats in their own code as much as I did!
Owner
- Name: David Quigley
- Login: dquigley533
- Kind: user
- Location: Coventry, United Kingdom
- Company: University of Warwick
- Website: https://warwick.ac.uk/physics/staff/research/dquigley/
- Repositories: 14
- Profile: https://github.com/dquigley533
Professor in Physics and Director of the Scientific Computing Research Technology Platform at the University of Warwick.
Citation (CITATION.cff)
cff-version: 1.2.0
message: "If you use this software, please cite it as below."
authors:
- family-names: Quigley
given-names: David
orcid: https://orcid.org/my-orcid?orcid=0000-0003-4750-4372
title: "hs_alkane"
version: 0.0.0
date-released: 2019-11-17
GitHub Events
Total
- Issues event: 2
- Issue comment event: 1
- Push event: 7
Last Year
- Issues event: 2
- Issue comment event: 1
- Push event: 7
Issues and Pull Requests
Last synced: 7 months ago
All Time
- Total issues: 2
- Total pull requests: 0
- Average time to close issues: 11 months
- Average time to close pull requests: N/A
- Total issue authors: 1
- Total pull request authors: 0
- Average comments per issue: 1.5
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
Past Year
- Issues: 0
- Pull requests: 0
- Average time to close issues: N/A
- Average time to close pull requests: N/A
- Issue authors: 0
- Pull request authors: 0
- Average comments per issue: 0
- Average comments per pull request: 0
- Merged pull requests: 0
- Bot issues: 0
- Bot pull requests: 0
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- dquigley533 (2)
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Dependencies
- numpy <2.0.0