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Project dir: `/data/user/shared_projects/mavisp/XCL1` one domain on residues: 29-96
Cancermuts: `/data/raw_data/computational_data/cancermuts_data/mavisp_others/xcl1/pancancer_clinvar_others/080420…
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Hi all,
I've run yank on AWS for ~8 hours on a p2.xlarge instance. This is for a crystallographically refined complex from the XChem (http://www.diamond.ac.uk/Instruments/Mx/Fragment-Screening.html…
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I have installed openmm, as well as run the simtk test, and it checkout out as okay.
Currently I am running the alchemical tutorial for a LJ system to get a feel for openmm. I have run into 2 issue…
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Dear @peastman
This is a follow-up on https://github.com/openmm/openmm-ml/issues/18
I have moved my workings on Atomic Cluster Expansion to this repo and have made significant progress, but also…
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Hi everyone,
I've been running some simulations using SAMS on the BRD4 dataset, and I have some questions I hope you could answer about using SAMS.
First off, what are your suggested best practice…
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#### from @ml-evs: Please add a comment with any new suggestions, but also feel free to edit this table
| Database | Contacted | Positive response? |
|:-------------|:--------------:|:-----------…
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@jpotoff @msoroush
I just wanted to ask some questions about a few of your comments.
> On issue with HS-GCMC is that it is unclear how much efficiency is gained by actually sampling the differen…
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Dear Mobley lab,
I am trying to run the alchemical-analysis tool on a set of output files from Amber TI simulations. The tool successfully computes dG, but fails to compute BAR/MBAR results and out…
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**Summary**
ElasticTensor suffers from several problems that were discussed and partly fixed in #246 already.
Basically the conclusion was that the tensor would need a secondary symmetrization ste…
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References of interest:
We want to have a look at what is done in neutrino physics in the case of pion production.
- [ ] https://arxiv.org/pdf/1011.3572.pdf
- [ ] https://cds.cern.ch/record/2623949…