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Hi,
I'm trying to convert from atomistic to coarse grained a small molecule but I got errors and I don't know how to solve them.
I have installed ato-martini with the right dependencies
My first que…
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**Describe the bug**
Updating an atom's residue-relevant metadata does not update the same data on the corresponding residue object. Editing the residue also doesn't update the atom. I'm not sure…
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i have needs: to set readonly for composer, let users only read, can't edit,how can i do it ? thanks
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Hi, I'm writing this with advice. You really have to make the transiesta interface better. Adding the electrodes is a pain. You can only set the distance to the scattering region but you should be abl…
cdelv updated
3 years ago
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A use case where nonlinear partitioning was required would benefit from the possibility to change formulas of partition coefficient methods.
The parameters and formulas are not available in MoBi as t…
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Basis for discussion of "Redesign of Applications".
Known Problems with the status quo:
1. Definition of new applications a-la PK-Sim in MoBi impossible (and is often required)
2. Application are…
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**Is your feature request related to a problem? Please describe.**
I am trying to produce grid_esp and grid_properties alongside a number of one-electron properties (https://psicode.org/psi4manua…
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I am working on a project with the Eshelman School of Pharmacy at UNC, and we were considering using your open-source Kekule.js(specifically the Chem Composer).
I want to find the location of the …
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I am getting `Error: Resource not accessible by integration` while using this action and I have no idea what is causing it.
Example: https://github.com/ansible-community/molecule/actions/runs/38423…
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This document outlines the rationale, requirements, and proposed technical implementation of the “DB Properties” feature.
# Context and Goals
Datagrok has a concept of entities. Among other featur…