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Hello,
I have a system of chemical reactions that describe the thermodynamic equilibrium of a system. It is described as a system of reactions, and each reaction has an equilibrium constant. (The s…
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I get the following error messages. Seems to just be an issue with compiling the helper code, so will go away with 3.0.
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Collecting pymbar
Using cached pymbar-2.1.0-beta.tar.gz
…
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For explicit solvent, the size of our NCFiles are probably going to be problematic to many users--a lot of clusters have quotas in the ~10-100GB range.
In the distant past, I had an issue where the N…
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I am trying to locate the openmmtools functionality that corresponds to the 'DeviceIndex' property that can be passed to openmm's Simulation() to convey the available GPU devices. I am able to set the…
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Similarly as in #3045 I would like to define a custom force that depends on the total potential energy of a system. That would be useful, e.g., to implement https://doi.org/10.1103/PhysRevX.10.041034.…
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**Reported by johan.windahl on 26 Sep 2014 16:25 UTC**
Hello,
I noted that the implementation of Modelica.Media.R134a.R134a_ph.setState_phX is not using the same structure as in most of the othe…
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One of the most basic properties of a multi-component plasma are the ionization states for each of the elements. A plasma physicist might quickly want to know what fraction of iron particles are in t…
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### Description
In the REFPROP backends (REPROPMixtureBackend and REFPROPBackend), some member functions, particularly referring saturated properties, aren't implemented yet. However, they are nece…
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I wanted to know if it is possible to use PyMBAR to generate a 2D Potential of Mean Force (PMF) graph using energies obtained from NAMD. The energies need to be reweighted though as I used accelerated…
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### Discussed in https://github.com/OpenModelica/OpenModelica/discussions/9320
Originally posted by **bilderbuchi** August 23, 2022
I recently found some puzzling behaviour when initialising a…