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Proposed synthetic routes have been developed in collaboration with students as part of an organic chemistry class I teach at Haverford College. The molecules are seen as being desirable targets as pe…
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[//]: # "=======================
Instructions for posting issues:
(1) Write your post below using Markdown (as per https://guides.github.com/features/mastering-markdown/ ) or just plain text.
(2) …
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Hello,
I am very interested in using htmd to run some adaptive sampling simulations.
However, the examples I have seen on adaptive sampling seem to deal only with ACEMD on a local GPU cluster.
I wo…
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You guys also need a cool logo!
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A proposal to accelerate the development of a Golang interpreter and model checker: use the K framework from UIUC/UAIC Romania.
best introduction:
http://www.kframework.org/images/e/eb/K-Overview.pdf…
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I have followed the vignette. I installed rJava and rgraph. It seems these two libraries were successfully installed, since I don't get any message when loading them.
I have executed the following …
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We welcome feedback on this draft - please either:
1. Add a comment to this issue.
2. File a separate issue in this repository.
3. Submit a pull request proposing a change to `robust-software.tex` (by…
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Hi everyone, I'm working in two containers, one is about [GROMACS](http://www.gromacs.org/) and other is about [GAMESS](http://www.msg.ameslab.gov/gamess/download.html). This containers are interestin…
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# Solvation models
Electrostatic and solvation models can be roughly divided into two classes (Warshel, 2006; Roux 1999; Ren, 2012) explicit solvent models that treat the solvent in atomic detail and…
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When measurement tool is active, values of bond distances must be given at least with 3 digits after dot, preferably 4 (e.g., 1.2345 A). It's VERY important for use in computational chemistry
Reporte…