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selimsami / qforce

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Feature Contribution: ABF Scan for MM PES in QForce #71

Open mattiafelice-palermo opened 4 months ago

mattiafelice-palermo commented 4 months ago

Hello Selim,

I hope everything's well!

I've been addressing the issue with the spiky MM PES we previously discussed, I eventually ended up adding the ABF scan feature we discussed about in QForce. My preliminary tests show that it is working as expected However, there are several enhancements I'd like to implement (see https://github.com/mattiafelice-palermo/qforce/pull/1 ).

If you believe this feature would be beneficial for QForce, and if it does not conflict with the updates you're currently developing, I'd be happy to create a pull request for further review and integration. In that case, let me know if there's a specific branch you'd prefer for this contribution, or if I should direct it towards master.

Thanks,

Mattia

selimsami commented 4 months ago

HI Mattia,

Thanks for the update. Curious to give it a try! Is there a short explanation on how it works?

I made a branch called abf_scan. Could you perhaps add it there for some testing?

mattiafelice-palermo commented 4 months ago

Hello,

sure, you can find more information in this tutorial by Luca Muccioli.

Thank you for creating the branch, I will send a pull request. Keep in mind that, compared to the other methods available in QForce, this is slower, but has (should have) the advantage that it works well with the problematic dihedrals we have spoken about.

Mattia