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I'm running through the code and am a bit confused on some of the code choices. For example, For example, B1 and B2 solvent files have different lambda restraints.
bond_energy_function = "lambda_re…
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Currently, at least for somd, it appears it isn't possible to setup input files for a free energy calculation in one BioSimSpace script, and load the input and run a free energy calculation with a sep…
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First of all, thank you for creating this.
I see that calcpad has dependency on convert-units. They support energy and power related units but for some reason if I try to use those units in calcpad…
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## Description
Create an endpoint (`/score`) to provide a calculated response that can plug in to the FE: https://github.com/climate-cooperative/home-energy-calculator.
Document req/res models a…
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I have noticed that there are no parsers for standard data obtained from excited-state calculations.
Relevant information concerning this topic are all the quantities from:
1. Set of excited states …
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Trying to enumerate all the ways that perses can be used, and might be used in future
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The following calculations should be performed:
1. Virtual Self-Consumption Index: Calculate the percentage of energy that is shared by a single user.
2. Energy Independence Index: Determine the…
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I have defined a CustomNonbondedForce to calculate the non-bonding force between LIPF6 and EMC, but the original non-bonding force in the system needs to be deleted. I use nbforce.addException(i,j,0.0…
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Hi everyone,
I'm conducting Solvation Free Energy calculations using QCG for several macromolecules in 100 solvent molecules. I'm curious if it's feasible to employ the GFN-FF method for the Final Ge…
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### Contact Details
_No response_
### Property
Diffusivity
### Material
Fe. Cr. W
### Pre-exponential factor
1.934e-7 m^2/s
### Activation energy
0.201
### Temperature ra…