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Ticket to flesh out various RHS improvements, to be spun out into their own tickets.
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Hi,
I have a problem with the systemPrepare function since I installed the new version. When I switched to another environment which still had an older version of HTMD installed the error did not o…
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Hi there,
This is an example of GAFF forcefield file generation workflow from by dflow, details plz see https://github.com/cherushui/dflow_SMI2FF
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hello, I wish to build the SAD Guess independently in `psi4` without running any SCF calculation. is this possible?
I came across this page in the docs: https://psicode.org/psi4manual/master/api/ps…
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I believe this to be a bug with Open Babel. To me it seems as resurfacing of #1851 on arm64 architecture.
## Environment Information
Open Babel version: 3.1.1+dfsg-6, as packaged in Debian
Operat…
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Good afternoon Mr. Vasili,
I'm a Master Degree Student from Politecnico di Milano and I'm working on my degree thesis which is about Additive Manufacturing and in particular Binder Jetting 3D Print…
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In email conversation, @bknaepen said his curriculum included Monte Carlo, a topic we've not covered in numerical-mooc. Recently, I talked with @afeiguin (Adrian) who teaches a computational physics c…
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Hi,
I was wondering how the opt_geometry function is supposed to work with GPU? When I run it even with cuda available and right GPU index number it seems to run mainly on parallelized CPU. Is it …
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Hi Espaloma Devs,
I am exploring the use of Espaloma (with RdKit under the hood) to describe a protein + ligand complex.
When comparing system XML files from an (unsolvated) Espaloma described …
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The distribution of my molecular types is imbalance. For instance, Type A molecules are crucial but scarce in number. When generating new molecules, how can I ensure that the new generated molecules b…