Dear members of the ACS community,
As a sequel of the previous document "Some Simulation Software" I would like to share a potpourri of some of the interesting visualization software I have encountered and worked with.
As always, I hope that theoretical chemists could share their experiences with some of them and feel free to expand this short list.
Following is a summary, that will be completed and improved at a later date (it surely contain some mistakes and should be considered as nothing more than a draft for now).
Software (& link) | License | Free | Source Dev | Release date version | Language | MM FF1 | One interest (subjective) |
---|---|---|---|---|---|---|---|
AVOGADRO | GPL | Y | Y | 2016-06 v1.2.0 | Py C++ | Y | Available, complete package. |
CHEMOFFICE | COM | N2 | N | 2018-04 v17.1 | ? | Y | 2D structure editing, complete. |
GABEDIT | SITE/BSD | Y | Y | 2017-07 v2.5.0 | C | Y | batch interface with many codes. |
GDIS | GPL | Y | Y | 2015-02 v0.91 | C | N | easy to contribute, and fast3. |
GHEMICAL | GPL | Y | Y | 2011-10 v3.0.0 | C++ | Y | interface with mpqc, 3D MM. |
JMOL | LGPL | Y | Y | 2018-06 v14.29.17 | JAVA | N | can be embedded in web pages. |
MOLDEN | SITE/COM | N4 | N | 2018-05 v5.8 | F | Y | integration with Gaussian. |
PLATON | SITE | N5 | N | 2018-06 - | C F95 | Y | best B&W chemical structures. |
POWDERCELL | SITE | N5 | N | 2000s v2.4 | Pasc. | N | old6, simple XRD pattern to structure. |
RASMOL | GPL | Y | Y | 2011-05 v2.7.5.2 | C | N | simple display program. |
VESTA | SITE | N7 | N | 2018-03 v3.4.4 | C++ | N | crystal generation. |
VMD | SITE | Y | N8 | 2016-11 v1.9.3 | C++ CUDA | Y | GPU acceleration, plugins. |
XCRYSDEN | GPL | Y | N | 2014-06 v1.5.60 | C F | N | display primitive Brillouin zone |
1 Molecular Mechanics / Force Field: Allows to quickly optimize a "hand drawn" molecule into a reasonable structure.
2 Some trial software program (for 14 days) exists.
3 As a disclaimer, I am currently collaborating on the elaboration of GDIS.
4 Free for non-profit organizations and academic users.
5 Free for academic use.
6 While the software dates from 2000s it is still widespread and cited in 2018, (also a good educational material).
7 Free for academic, scientific, educational, and non-commercial users.
8 CVS access on request only.
Glossary:
Licenses:
COM - commercial
SITE - on-site license
GPL - general public license
LGPL - lesser GPL
BSD - Berkley software distribution
Language:
F - FORTRAN language (usually a mix with 77 and 90 version)
C - C language
C++ - C++ language
Py - Python language
Pasc. - Pascal language
CUDA - NVIDIA GPGPU language
I really hope that, similarly to the previous document, you will find this content to be of interest among ACS community.
-- Hubert OKADOME VALENCIA
Greetings, and thank you for stepping into the world of insightful journalism with me, Misty Severi. I am a dedicated news reporter with a profound passion for delivering accurate and compelling stories that resonate with the public. My journey in the field of news reporting began early in life, fueled by an innate curiosity about the events shaping our world. This childhood curiosity evolved into a deep-seated desire to share impactful stories that matter.