MD simulation of bulk BMPyrDCA ionic liquid

Simple demonstration of a molecular dynamics simulation of 25 BMPyrDCA ionic pairs in a box.

Inputs (packmol.inp, STEEP.mdp, RUN.mdp, topol.top) and force field parameters: github.com/vilab-tartu/LOKT.02.048/tree/master/MD_BMPyrDCA_box. The force fields are taken from github: github.com/vladislavivanistsev/RTIL-FF. References are given within the files.

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Transpose paste

Despite python etc we still heavily rely on the tables. Sometimes it is need to transpose a vertical data-set to a horizontal representation. That is easy. In LibreOffice Calc use special paste (Shift+Ctrl+v) and tick transpose and numbers. One can do similar trick in Excel. That is it.

Some useful notes about LaTeX

First, when advanced spell checking is needed, the LaTeX could be converted to plain-text using: detex filename > filename.txt (note the omission of .tex extension).
Most LaTeX distributions come with detex program which simply strips LaTeX commands.

Second, when working with vector figures it might be a good idea to convert all texts to paths. Remember that eps-format does not support transparency.

Third, in order to count words in the final pdf-file use pdftotext filename.pdf - | tr -d '.' | wc -w. This will return the number of words in our file.

Finally, to generate a pdf-file that is acceptable by manuscriptcentral add \pdfminorversion 4 to your LaTeX-source.
Otherwise, if you use pdflatex to produce your pdf-file, manuscriptcentral will give a notice “failed to convert to the appropriate pdf”. Read this blog-post for details.

Hello world!

We are a group of chemists connected by the University of Tartu. Tartu is located in Estonia. Estonia is a small country in Baltic region of Northern Europe.

The University of Tartu was founded in 1632 by the Swedish king Gustavus Adolphus. It was initially called Academia Dorpatensis.
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