Some Visualization Software

Document created by Hubert Valencia on Jul 4, 2018
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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)

LicenseFree

Source

Dev

Release date
version
Language

MM

FF1

One interest

(subjective)

AVOGADROGPLYY2016-06 v1.2.0Py C++YAvailable, complete package.
CHEMOFFICECOMN2N2018-04 v17.1?Y2D structure editing, complete.
GABEDITSITE/BSDYY2017-07 v2.5.0CYbatch interface with many codes.
GDISGPLYY2015-02 v0.91CNeasy to contribute, and fast3.
GHEMICALGPLYY2011-10 v3.0.0C++Yinterface with mpqc, 3D MM.
JMOLLGPLYY2018-06 v14.29.17JAVANcan be embedded in web pages.
MOLDENSITE/COMN4N2018-05 v5.8FYintegration with Gaussian.
PLATONSITEN5N2018-06 -C F95Ybest B&W chemical structures.
POWDERCELLSITEN5N2000s v2.4Pasc.Nold6, simple XRD pattern to structure.
RASMOLGPLYY2011-05 v2.7.5.2CNsimple display program.
VESTASITEN7N2018-03 v3.4.4C++Ncrystal generation.
VMDSITEYN82016-11 v1.9.3C++ CUDAYGPU acceleration, plugins.
XCRYSDENGPLYN2014-06 v1.5.60C FNdisplay 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

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