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Hello,
I am trying to make set of moves in which different regions (atom indices) should be perturbed. I am not sure how can this be handled in the current infrastructure. If I set up simulations fac…
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I have encountered interruptions during NAMD alchemical route binding energy calculations due to power failures, causing the job to stop. I am exploring the possibility of utilizing BFEE2 to generate …
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From today's Perses-OpenFE call - it might be good, once we've finished up validating the alchemical water code, to see if we can support net charge changes > 1.
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Please write small addon wich speed up alchemical furnace processing and extraction essence.
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I see in APIFairy another variant of SQLAlchemy is being used; Alchemical. How do I set Flask Session to use Alchemical DB with APIFairy since Flask Session has already predifined SESSION_TYPEs which …
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Is the sigma term of the lennard-jones potential affected when alchemically modifying sterics?
If so, I'd like the option to only apply it to epsilon. Can somebody point me to where I can make t…
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Follow-up from #509 and #508
We would like to add support for doing AFE calculations using future releases of OpenFF force fields that will contain virtual sites.
This is a partial roadmap item …
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I can't get any of the alchemical items to show in the available options box to be able to add them and it isn't picking them up on it's own. It picks up food and witcher potions no problem.
what does a master sign-smith do that others do not? what sort o…