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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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I'm planning to make some changes in the `Reporter` to split the two monolithic `netcdf` files into more manageable chunks. This is what I'm thinking now:
- Solute trajectory: One `xtc` file per re…
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Hi,
I just started using ACADO for Matlab. I was working with NMPC entirely developed in Matlab (m-file). But I want to start using ACADO since I will implement my NMPC very soon for real system contr…
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I am running temperature replica exchange simulations on small coarse-grained oligomer systems (containing a single chain), and have been using an ensemble validation check on the energies for thermod…
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### Description
I am unable to calculate thermal conductivity of R-1233zd(E) using CoolProp.
### Steps to Reproduce
1. I create an instance of the AbstractState class (in C#) using the command:
…
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There are a number of tests that appear to be broken when running locally, such as this one:
```
___________________________________________________________________________________________________ t…
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Hi,
We construct planetary interior mıodels using the MESA versions v7184 and r22.05.1.
In place of SCvH EOS, we try to use CMS EOS. Unfortunately, we could not properly run the
code yet. We fo…
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reported by: @CloudyLex
```
Title:
Saha Equation Normalized to Total Atomic Number
Authors:
Fowler, John W.
Publication:
eprint arXiv:1209.1111
Publication Date:
09/2012
Origin:
ARXIV
Key…
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Currently perses REST capabilities are not being used in the small molecule pipeline from CLI. One quick way to do this is passing a configuration option from the YAML file to be used as `t_max` when …