-
Today's monthly SARS-CoV-2 Helicase FBDD progress meeting will be taking place on Zoom. See link below to join. The video recording of today's meeting will be uploaded here shortly thereafter.
Joi…
-
Dear bespoke fit devs,
### Setup and how to reproduce
Ubuntu 18.04 LTS
Installation was the working consensus out of #183 , where psi4 version 1.6 was installed from the psi4 channel instead of…
-
## Overview
Although Series 4 is the current _de facto_ series of interest, there seem to be some open questions regarding series 3 (S3). For example, it is still unknown which target is hit by se…
-
Selection of residues, atoms and residues from the union tool followed by "Manipulate Selection" > "Surrounding Residues (5A) of Selection" selects only residues within the same structure:
![image]…
-
[SQLite has a limit on the number of columns per table](http://www.sqlite.org/limits.html) (2000). This may be exceeded when the database contains docking results from multiple binding sites (differen…
-
Should "brain lymphatic endothelial cell" be added to the AO? How do they relate to the "lymphatic endothelial cluster" already in the AO?
From Huisman et al. (PMID 34487573, ZDB-PUB-210907-11)(Men…
-
I performed covalent docking using meeko and autodock, When I received the results the dlg file seems to be missing some atoms. I’m not able to create a file for md simulation because it shows incorre…
-
**Describe the bug**
In a new, clean OpenFF environment on an x86-64 Mac (14.4.1), partial charge methods fail. This is either from `antechamber` or possibly `sqm` and probably related to issues that…
-
We need the ability to create OpenMM `System` objects with context parameters that allow us to perform relative free energy calculations between two `System` endpoints.
We presume that the user start…
-
One assay is reported for all fractions. This does not allow to model fractionated design with channel swaps between fractions (though I don't know how relevant this is).
Example: consider Assay 1 (A…