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# Current
## Done criteria
boxo/car is removed. boxo will use ipld/go-car.
# vvv OLD vvv
## Done Criteria
Decision is made on the relation to be had between ipfs/boxo and ipld/go-car and ipfs/…
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Hi alchemists,
I did install the alchemical-analysis using the steps defined.
I have run some TI calculations for estimating absolute free energies of binding.
I was told that the numerical integra…
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I don't see a difference in energy for tautomers. I use this SMILES for sildenafil as input
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C sildenafil
auto3D.py correctly genera…
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Hi, I've followed the CDK2 example and finished the simulation with the default parameters. Here is the result I get:
| mol0 | mol1 | AToM | Schrodinger | Exp | ΔΔG abs(exp-Schrodinger) …
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We ask that you make a short (4-6 minutes) tutorial video about some aspects of using scqubits. This video could include going through and explaining one of the tutorial notebooks that have already be…
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There is one job failing Reco for Run 366451, dataset ParkingDoubleElectronLowMass, with a segmentation violation, as described in https://cms-talk.web.cern.ch/t/segmentation-error-in-promptreco-for-r…
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I wanted to simulate a 150 MeV electron pencil beam impinging on a water phantom. Pegs-Data was created up to 500 MeV. There is a big difference compared to Geant4 or Penelope:
Looking at the depth-…
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**Describe the bug**
So when I run a simulation with `BSS.Protocol.Production(report_interval=1)`, I think I shall get at least `runtime/timestep/report_interval` number of records in with `process.g…
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Evaluate whether center of mass restraints (and subsequently, enlarging the simulation box) give correct binding free energies without any code modifications. I cannot recall offhand whether `analysis…
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Please help me how to sort by energy