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Please enter your suggested changes or comments here. If your comment relates to a specific term, please provide the PathGO id or rdfs:label of the term in addition to your comment.
For new term r…
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The clustering method explained in https://www.lockhartlab.org/blog/2018/1/14/clustering-with-daura-et-al is widely used in the field of protein dynamics, so it would be a good addition to dislib.
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This is in reference to issue #15 .
I also facing the same issue. gmx_MMPBSA worked perfectly fine with files in Protein-DNA examples but failed while running it for my files.
Command used: gmx_…
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Aim: improve the maintainability of the project catalogue, allowing it to grow without causing an increasing amount of development overhead. Currently, it is populated via a manually run script that c…
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At present there does not seem to be an efficient way of rendering cylinders as required for molecular graphics. While I very much appreciate the new OSPRay 2.x "curves" geometry (some minor similari…
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**Submitting author:** @JohannesBuchner (Johannes Buchner)
**Repository:** https://github.com/JohannesBuchner/UltraNest/
**Version:** v3.2.0
**Editor:** @fboehm
**Reviewer:** @mattpitkin, @ziatdinovma…
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Please enter your suggested changes or comments here. If your comment relates to a specific term, please provide the PathGO id or rdfs:label of the term in addition to your comment.
For new term r…
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**Submitting author:** @glyg (Guillaume Gay)
**Repository:** https://github.com/damcb/tyssue
**Version:** 0.9.0
**Editor:** @pdebuyl
**Reviewer:** @fcooper8472, @SergeDmi
**Archive:** 10.5281/zenodo.4…
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After fresh installation of Amber 20 gmxmmpbsa was installed as mentioned on your websire. While running the given test tutorial I'm finding error.
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I am new to openMM and I want to use the charmm_polar_2013.xml to perform MD on the protein-water system. The openMM version is 7.1.
When I placed just 4 (water-4.pdb) or 100 (water-100.pdb) water …