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@mrshirts : What do you think about adding a corresponding `computeOverlap()` method for BAR? This could help users identify when the BAR uncertainty estimate will be unreliable.
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**Is your feature request related to a problem? Please describe.**
In preparation for the bespoke workflow and to also help with general dataset creation we plan to automate the submission of QCArc…
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**Describe the bug**
when I run iScore.predict on one of data sets, such as 1ACB, different iScores were given. In 684, the file refers to 1ACB.iScore. In the result of iScore.predict, the file refe…
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I have a question regarding the relative velocity in the function one_collision in the file collisions.h. Line 161 reads
```
double vrel = p_COM/term3/term4; // relative velocity
```
As far as I…
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Dear developers,
I am using a double hybrid functional method (DSDPBEP86/def2TZVPP) in Gaussian 16 rev.C for single point calculation after opt and freq calculation using a standard hybrid function…
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Hi,
I played around with the benzene example and I'm a bit confused with the choice of `rmax`. It seems that the solvation free energy is sensitive to this variable.
- 3.0 = 3.21
- 4.0 = 5.29
…
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I am an undergraduate from China. Recently I'm read your code in repo psi4/psi4numpy to learn how to implement eom-ccsd method in python.
In the process of reading the code, I noticed that there are …
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Hi, I really like the package. A good alternative to Vienna (which isn't on pypi).
But when verifing your example sequence output against Vienna's RNAfold, it looks like seqfold misses two pair bo…
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I'm trying to implement temperature-dependent rate constants over a large, programatically constructed reaction network using the `ReactionSystem` API. One way I thought this might be possible was by …
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Dear all,
When the 500 default of iteration was completed, it displayed the error in the follow:
2020-04-08 12:31:04,913: Iteration 500/500
2020-04-08 12:31:04,913: ****************************…