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Based on the discussion and what we intend to do, the collection of the specific amount of data matters. The whole idea is to limit the extra fields so that things can stay on one road for the sake of…
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Improve exploration of the configurational space via parallel tempering. A good introduction
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Earl, David J., and Michael W. Deem.
"Parallel tempering: Theory, applications, and new perspective…
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SimSim_Molecular/molecular_tests/test_sp3space.cpp:95:12: error: ‘invsqrt3’ is used uninitialized [-Werror=uninitialized]
95 | double invsqrt3 = 1/invsqrt3;
should be: double invsqrt3 = 1.0/s…
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**Project description**
**Metadata**
* homepage URL: https://developer.nvidia.com/hpc-sdk
* source URL: https://developer.nvidia.com/nvidia-hpc-sdk-241-downloads (https://developer.nvidia.c…
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I want to spend a little time now learning about how pyscf works as a framework by which I can do computational chemistry exclusively using voice coding (me and GUIs don't get along well) and also to …
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**Is your feature request related to a problem? Please describe.**
The use of wavy wedge bonds may create some confusion when compared to the actual dashed 'down' stereochemistry bonds:
![image](htt…
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Testing of MOPAC is based on simple regression tests that compare MOPAC output files between reference output files and the output files presently being generated by MOPAC. The comparisons are impleme…
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Hi,
I would like to follow the NAMD tutorial https://training.galaxyproject.org/training-material/topics/computational-chemistry/tutorials/md-simulation-namd/tutorial.html and it mentions that NAM…
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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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**Requires US 1.1 to be completed**
As a user, I want to be able to browse books and journal articles.