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Hello,
I have tried running CHAP with this command:
```
chap -f ../../solvated_pores.trr -s ../../solvated_pores.pdb -sel-pathway 1 -sel-solvent 'Water' -pf-cutoff 0 -pf-init-probe-pos 133 112 …
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**Date**: Apr 12th
**Time**: 2pm UK time ([other times](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2022&month=3&day=8&hour=14&min=0&sec=0&p1=43&p2=136&p3=37&p4=771&p5=235&p6=240&…
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Hello,
I am trying to install get contacts, but the installation does not work on my workstation. Here are the steps I am taking:
```
conda install -c conda-forge vmd-python
conda install tk=8…
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Hi, I am having troubles using the script lgd_move_anm.py for generating normal modes for my protein and DNAs. Firstly, it does not seem to be an all-atom normal mode analysis, which I need. Secondly,…
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Hi all,
I've run yank on AWS for ~8 hours on a p2.xlarge instance. This is for a crystallographically refined complex from the XChem (http://www.diamond.ac.uk/Instruments/Mx/Fragment-Screening.html…
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**Date**: Mar 8th
**Time**: 2pm UK time ([other times](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2022&month=3&day=8&hour=14&min=0&sec=0&p1=43&p2=136&p3=37&p4=771&p5=235&p6=240&p…
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## Intro
This post is about which series 4 compounds we should make next based on the phenol, #525, from the Pfizer biosynthesis, #513, but also how best to use polls to do this as suggested by @mcos…
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I am currently engaged in conformational analysis for RNA using adaptive simulations. I've encountered an issue where the code does not recognize the 'nucleic' parameter in the snippet provided below.…
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**Date**: May 10th
**Time**: 1pm UK time ([other times](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2022&month=5&day=10&hour=12&min=0&sec=0&p1=43&p2=136&p3=37&p4=771&p5=235&p6=152…
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I finetuned the pretrained ProphetNet model for 1 epoch on my own dataset on Google Colab for a summarization task.
For inference I used:
```
!fairseq-interactive processed \
--path $CHECK_POINT …