-
Hi Hai,
I think I've installed everything to be able to use the pytraj module. Could you send me an example script to import a PDB (instead of the .nc and .parm7 files) in pytraj, score it, and acces…
-
From Module-HTML-CSS created by [kfklein15](https://github.com/kfklein15): CodeYourFuture/Module-HTML-CSS#43
### Coursework content
This is the first exercise for you to build your Career Developm…
-
Trying python alchemical_analysis.py -d gromacs/data/3-methylindole-38steps -q xvg -p dhdl -u kJ -v
and I get
/usr/lib/python2.7/dist-packages/scipy/optimize/minpack.py:236: RuntimeWarning: xtol=0.0…
-
**In broad terms, what are you trying to do?**
For the COVID Moonshot second-generation inhibitor program (and its successor [ASAP](https://www.choderalab.org/news/2021/10/26/asap-avidd-proposal)),…
-
Using the same base objects from the other protocols (`NonEquilibriumCyclingProtocol` and `RelativeHybridTopologyProtocol`) we want to implement a protocol that supports protein mutation based on the …
-
Hola @ysard, @wrongisthenewright.
This topic for computation temperatures discursion ;-)
Yes, I have read the installer document, about 20 or 25 times... I even generated the translated version …
-
I had a few thoughts on implementing the two-step method from the Chen&Roux paper. (doi: 10.1021/acs.jctc.5b00261), and I just wanted to leave those here to make sure I am interpreting things correctl…
-
Let's be sure what we're asking in the modelling, before we submit a request to e.g. Bun to resolve these matters. My first shot is below. Are these the interesting questions? Are these the relevant m…
-
Hi, I recently started trying this repo and found it really cool!
I have managed to run the example in `examples/example_scripts/train_model/` on some data and would like to use the final model to e…
-
Hello, I'm following 3ML tutorial " Analyzing GRB 080916C" for my respective GRBS : GRB100826957 and GRB 130828306. I keep coming across an error on step number 8. I have attached below a screenshot o…