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#### Description:
Implementation of `GeneralisedTSectionProfile`
From the looks of it ETABS does not have any standard sections which can handle BHoM's `GeneralisedTSectionProfile` so it would have …
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Dear Prof. Acevedo,
I'm currently working on a system containing FSI anion and was exploring the force field proposed in this work and validating the bonded contributions against the PES from QM ca…
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Found issues with the handling of conjugation in stko.GulpUFF.assign_FF().
The method was written based on rdkit code, but the rdkit code also uses the bond order to set bond types, which we do not…
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@jpotoff @msoroush
I just wanted to ask some questions about a few of your comments.
> On issue with HS-GCMC is that it is unclear how much efficiency is gained by actually sampling the differen…
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Hi,
It seems to me that there are some strange results on the eigenvector-matrix. I get them with the following code:
```
for node in main_model_part.Nodes:
print(node.GetValue(StructuralMecha…
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Rotor tests fail on ppc architecture, because the checks for the expected value don't take into account the modulus.
The attached patch should fix the issue.
Reported by: jussilehtola
Original …
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**Description**
So I have this ligand lig_ejm_55 from the TYK2 set from openff-benchmark. I found that the torsion profile that I got from bespokefit is a lot worse than the standard OpenFF one.
…
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We were working on getting the conversion between CG PyRosetta objects (Poses) and CGOpenMM/Foldamers (CGModel). This is important for being able to compare structures and energies from both codebases…
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I'm interested in, after running a simulation, generating the energies at a number of new energy functions given the configurations I sampled. openmmtools handles running lots of new alchemical stat…
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* Similar parameter
* Clear methodology
* Classify paper for grouping
* Action length
* Action type
* Electrode
* Placement
* \# of electrode
See #40 for papers
dymnz updated
6 years ago