I just switched from Windows where I was using Argus Lab. I have it in wine but it is not so stable. I can't get Avogadro to install at the moment are there others?
The software reads the file format of the major softwares: gaussian, gamess, mopac, orca, molpro, nwchem...
Is easy to build molecules, easy to install and visualize molecular orbitals and vibrations. Has windows and linux versions. If you want is possible to use the software to build the input files, fit functions to simulate IR, UV and NMR spectra.
You can read a gaussian a born-oppenheimer dynamics an save the snapshots of dynamics to build a movie with other program.
I think Avogadro is the best software of this kind for Linux, which is particularly good for editing 3D structures. Did you check this page? http://avogadro.openmolecules.net/wiki/Distribution_Packages
I'm using Avogadro, Gabedit and GaussView (with wine) in my ubuntu and debian.
All have interesting features, but I can't elect the best.
Leo: I heard about Gabedit but never had a chance to try it. What features do you like in Gabedit?
The software reads the file format of the major softwares: gaussian, gamess, mopac, orca, molpro, nwchem...
Is easy to build molecules, easy to install and visualize molecular orbitals and vibrations. Has windows and linux versions. If you want is possible to use the software to build the input files, fit functions to simulate IR, UV and NMR spectra.
You can read a gaussian a born-oppenheimer dynamics an save the snapshots of dynamics to build a movie with other program.
Dear Leonardo,
I am agree about Gabedit with you,
it is very user-friendly and have many different features.
But I think also, Jmol is very excellent if user have a small experience in scripting.
and we can add VMD as powerful tool to above-mentioned softwares
I make very extensive use of VESTA for molecular visualisation and numerous simple calculations, as well as for visualisation of 3D volumetric data obtained from DFT calculations. It runs quite happily on Windows and Linux.
I may have to give Gabedit a go, though, and see how that compares - thanks Leonardo!
Ah, yes... vector images are very poorly supported in VESTA. Export as a raster image with a high enough resolution and you should get exactly what you see on the screen.
For what it's worth, I've spoken with VESTA's developer (via an excellent Google group with ready support) about this. True support for vector images is on his to-do list, but I get the feeling we shouldn't start holding our breath any time soon!
Oleg,
I visited the developers page, and the software has a 150 days period for trial. After is necessary to order the software. Now, I'm trying to change my work softwares to free (gratis) softwares.
But, thanks for the tip, maybe will thest the program to do some comparisons.
Gabedit is good, but it would be better if its manual were more extensive. I have found several features by just an accidental series of clicks, but couldn't find them in the manual. I use it mostly for orbital visualization and generation of computed spectra from raw data. Btw, it would be nice to have a place where undocumented (or poorly documented) Gabedit tricks are reported for everybody's convenience.
I think VMD is very good for visualizing molecules for linux
Avogadro is very good despite its habit of crashing at the most inopportune moments (save, save, save).
Maestro (Schrödinger) is good for building biomolecules, organics and organometallics. There is a version, much cut down from the full version but still very usable, available for download from their website for Mac, Windows and Linux. (https://www.schrodinger.com/freemaestro/)
Pymol is also very good - although it can be more tricky for building molecules - but for visualising output it is excellent. You can download and install it via apt-get.
If you want to visualise molecular orbitals there is also Molekel - although a little buggy at times. (http://molekel.cscs.ch//wiki/pmwiki.php)
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