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Recent commit https://github.com/NMRLipids/NMRlipidsIVotherHGs/commit/141a1b4fbbae8d657ea87590de864ed02c58c0a2 by J. Melcr gives order parameters for POPC at 298K:
POPC_a1 error POPC_a2 …
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Moreover, if I understand correctly, it's literally the same thing as Lyman and Zuckerman cluster population analysis, with the exception that there they do it as a function of block size instead of j…
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I've been using a modified write function for a while. It came handy to let visualization programs know they were reading a trajectory:
`void PDBFormat::write_model(const Frame& frame, const size_t m…
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@mangiapasta and @ajschult - you guys got a great draft going for the specific observables section. I have some questions/comments that hopefully you could address in the next few days:
- I think …
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@arose [suggested on twitter](https://twitter.com/asrmoin/status/753430985765588992) to use [MMTF](http://mmtf.rcsb.org/) for storing big structures. "The Macromolecular Transmission Format (MMTF) is…
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I don't think this is a big surprise if I say that loading a gro file in MDAnalysis can be painfully slow. I think there is place for enhancement and that it will be a good idea to have a fast and rel…
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# Why APBS and PDB2PQR?
An understanding of electrostatic interactions is essential for the study of biomolecular processes. The structures of proteins and other biopolymers are being determined at a…
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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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First from Sonya, then from me.
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General comments:
1a. I like Kyle's comment that for a method's paper there is maybe too much analysis of the kinase data, especially considering that the anal…