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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…
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When creating an actrive process (reaction or transport) in PK-Sim, the user has to enter the "Source".
When exporting a model to MoBi, the "Source" becomes part of the reaction or active transport…
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**The time has come to consider a more significant migration of OSM’s core discussion/collaboration/writing activities to Github.**
Github’s a powerful platform, many of us are already here, the cu…
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Hello,
I have been testing the `LangevinMiddleIntegrator` functionality in Sire by trying to run 4 fs simulations with HMR but I have been running into numerical instabilities both on CPU and CUDA …
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If possible. It might not be so simple.
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Time: July 6th (12 noon UK, 1pm EU, 9pm Aus) [Timezones](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2023&month=7&day=6&hour=11&min=0&sec=0&p1=43&p2=136&p3=37&p4=771&p5=235&p6=152&…
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For certain molecules, we are getting this error reproducibly:
Unknown Error:
Traceback (most recent call last):
File "/sw-pmpv/sdk/anaconda-python/2020.07/envs/anaconda-2020/lib/python3.8/site-p…
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As described in the issues #454 and #459, the molecule class can be optimized and unified with the AtomGroupInBlender class.
Goals:
- [x] clean up s. #454
- [x] write `molecule` class, with ato…
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# Imported repos 20191230:
## euclid
*A Java library for 2D and 3D geometric calculations.*
This is fundamental to several other PMR repos, but development is now in the monolithic github.com/p…
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Import data from column 7, line 11-12: reduction/oxidation potential.
[VLL-327.2_bagit.edit.csv](https://github.com/user-attachments/files/16730961/VLL-327.2_bagit.edit.csv)
[VLL-327 test csv expor…