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Chemours has made fluid properties for some of their HFO blends publicly available on [https://www.chemours.com/Refrigerants/en_US/products/Opteon/index.html](their website). A software tool „Chemours…
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We also probably want to come up with some way to integrate information from solvent and complex calculations to provide true "online" estimates of the total free energy of binding, since the estimate…
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Hi all,
Due to certain needs and the development of the post analysis reweighting toolset, there's an open question on how to proceed with some necessary code development.
For a quick recap, in the …
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I want to try to simplify the way standard state corrections are incorporated in Yank, and was hoping to get suggestions from @luirink and @davidlmobley.
For generality, Yank uses the concept of "pha…
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Hello,
I am using Refprop 10 and would like to calculate data for mixtures of Amarillo (natural gas) and hydrogen. I am using the ctREFPROP package for python.
I am interested in the compressibi…
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Hi there,
I'm running YANK with many thermodynamic states (500 states) and found the calculations were really time-consuming. The default_nsteps_per_iteration is 500, default_timestep is 2.0 fs, an…
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ForceBalance carries out many calculations by using system calls to MD software such as Gromacs and TINKER. It will search for the executables in the directory specified by the `tinkerpath` or `gmxpa…
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I am trying to use Fe2O3 in some of my thermodynamic calculations using 'thermo.chemical', but was unable to call it from the chemical database. I have used both methods shown below:
```
from thermo…
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In this project, we think we've seen an …
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Hi,
**Goal**
My goal is to run thermodynamic analysis on big molecules using the psi4 module however on bigger molecules the frequency calculations becoming exceedingly slow and I wonder what is…