I'm currently exploring a method called Nudge Elastic Band to find the minimum energy pathway in a reaction involving a large metal clus...
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558. More options for PDF annotation: Master PDF Editor and I, Librarian
This is an update to my previous posts ( here and here ) about annotating PDFs on Linux. Master PDF Editor http://code-industry.net/pdfedi...
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557. Briefly: Drawing Molecules on Linux: ACD/ChemSketch in Wine
This is another post where I'm cheating a bit -- this is a windows program running in wine. Let me explain. Sometimes you absolutely nee...
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556. Briefly: Drawing molecules on linux: ghempaint, chemtool and easychem
chemtool, easychem and gchempaint are in the Wheezy repos. See also the following posts for ISISDraw , MarvinSketch and BKChem . Chemtool I...
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555. Very Briefly: Drawing molecules on linux: bkchem
I can't evaluate drawing programs on linux without giving bkchem a look. In fact, up till now this has been my preferred drawing applica...
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554. Briefly: Drawing molecules on linux: Marvinsketch
I don't remember how I installed this, but marvinsketch is by far the fanciest molecular drawing application on linux. It's written ...
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553. Briefly: Drawing molecules on Debian Wheezy: ISISDraw under wine (very briefly)
I'm cheating here: this isn't a program for linux. Instead we're running a windows program under wine, which is not ideal. On th...
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552. Very briefly: Enthalpy of correction and different number of reactants and products in nwchem and gaussian
Those who are well-versed in the computational arts won't get much out of this post. On the other hand, happy amateurs like myself might...
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551. Very Briefly: Getting ECCE to work with Gaussian 09 (G09) part 3: Energy gradients (EGRADVEC)
This is a really simple fix to make ECCE return the energy gradient vectors for geometry optimisation jobs in G09: Edit apps/scripts/parsers...
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550. Briefly: Getting ECCE to work with Gaussian 09 (G09) part 2: Geometry trace when using NoSymm
I've made a couple of posts about how to modify ECCE to work better in general, but in particular with Gaussian 09 (G09). See here for ...
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549. Very briefly: Unexpected comment spam
I get about 2-3 spam comments on my blog per day. Typically they advertise money making schemes, email marketing schemes etc., and look some...
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548. A lot has been happening with Kingsoft WPS
Seems like they have been making progress. I wrote my original post about wps (also see this post ) for version 8.1.0.3724, and on this sit...
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547. NMR on Debian Jessie: gSim
Note: the gsim deb needs glibc 2.14, while wheezy has version 2.13. See here for how to deal with glibc > 2.14 on wheezy: http://verahill...
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