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Hi,
I'm trying to simulate with the openmm files generated from Ligpargen python. I know this is a common problem people faced and I could not figured from those discussions. The error shows
`ValueE…
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Copula랑 크게 다르지 않게 나오는것 같은데 더깔끔하게 나오는것 같기도 하고 . 일단은 나쁘지않은듯. 내일 nonlinear데이터 마무리하겄음,.
…
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Hello,
Thank you for your great software and helpful issue responses. I am having trouble generating a valid .ff file for an all-atom model of nitrile butadiene, acrylonitrile-butadiene copolymer.…
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https://github.com/mosdef-hub/gmso/blob/5781bf8a4917e83cac541a0c5d9343a4d2cbc1f5/gmso/utils/ff_utils.py#L239
Currently connection types can be referenced from the forcefield using a string of the m…
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Hi Moamen,
I'm wondering if you can help me to work out how to use an OPLS-DA model (from `ropls`) to transform *new* data points that the model wasn't trained on, into the coordinate that best se…
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`opls_180` is missing in non-bonded forces section. So, no parameters can be inferred.
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Related to #2521, I'm interested in having a method of finding the element of an atom, which is traditionally defined using `type` attribute. However, as we are now able to read more topology files, t…
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Metabolomics data is commonly analyzed by PLS-DA and OPLS-DA models. This can be implemented in the R ropls package. Would it be possible to include these model types as options in SIMON? I am curious…
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### Algorithm
OPLS(-DA)
### Package
ropls
### Supported types
* [ X ] classif
* [ ] #289
* [ ] dens
* [ X ] regr
* [ ] surv
### I have checked that this is not already implemente…
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I tried to set up a simulation using a positively charged ligand (with Gromacs 4.6) and I've got the following error.
```
gromacs.setup: INFO Solvated system with tip4p.gro
gromacs.cbook: INF…
iorga updated
3 years ago