From NWChem
Viewed 1401 times, With a total of 1 Posts
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Gets Around
Threads 26
Posts 85
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| 10:40:49 PM PDT - Wed, Oct 8th 2014 |
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NWChem is one of the most useful programs.
Big thanks to the developers.
However, I would like to say that I'm worried about. This is the documentation and testing. The documentation contains a lot of things that do not work. About important for my personal problems I have already written, and some of them were repaired. Thank you.
It would be nice if each feature mentioned in the documentation was launched at least once in some test.
Those things that do not work and are difficult to repair are desirable to remove from the documentation.
The same applies to the output of the program. This is also part of the documentation and should be checked for correctness. Some auxiliary items displayed incorrectly. They should be either repair or remove.
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Just Got Here
Threads 2
Posts 4
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| 12:47:13 PM PST - Tue, Dec 23rd 2014 |
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To Developers
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Hi developers...
I would like to see in Nwchem a module to calculate the dissociation constants pKa.
What do you think about inserting such module?
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