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To whom it may concern,
Thanks for the awesome package. Would you please help me with an issue of _hanging_ runs?
## 1 problem description
I developed a NetLogo model to describe water and che…
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The vdW damping used in the full-density based model that was originally discussed in #48 was not properly tested for choosing proper values for the damping constant. There was some more discussion in…
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**Describe the bug**
when I use NequIP to training and validation in a Fe-C-H-O dataset (traindata frame number is 12135 while test data frame number is 1000) with `batchsize` for training is 5 and …
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I'd like to propose we consider bringing in @egallicc's excellent Alchemical Transfer Method (ATM) plugin into the main OpenMM repo.
ATM has now been extensively validated for computing absolute ([…
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Don't know if the crash report is useful:
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Translated Report (Full Report Below)
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Process: GoldenDict-ng…
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**Describe the bug**
When GoldenDict tries to index this very large (12G) dictionary, it fails after ~30 mins with error message:
```
"Slob dictionary initializing failed: /home/jrpear/Blobs/enwiki…
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Hello, may I ask you a question. For corn stover to ethanol model in cellulosic biorefinery, lignin and glucan in feed are liquid state, glucose and glucose oligomer are solid state. According to the …
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This field should be a list selected from a multiple choice pre-defined set of values and would denote the scientific area(s) the students are coming from (should support multiple choices for workshop…
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Hello, I just started using BEEF-vdw functional in Quantum espresso.
But I'm a bit confused when interpreting the output of BEEF-vdw result.
`! total energy = -1647.49506764 Ry…
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**Describe the bug**
I tried to to generate topology from pdb with deprotonated, but not covalently connected to other cysteine, system. Such cysteines are often observed in protein systems, especial…