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So in v2.0.0 there was a flag called --CASP14 which had fine-tuned/optimized parameters for the challenging testcases of monomers.
We are now evaluating v2.1.1 for an octamer and so far getting RM…
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The analytical linearized Poisson-Boltzmann (ALPB) model is the default solvation model for xtb-6.3.3. I wonder how can I use ALPB in crest? if not, I guess some change may be needed in crest's code.
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Hi, it's really a great work! But I'm a little confused about the PDBbindv2020 dataset split.
In the arxiv paper you wrote
> We followed the same time split as defined in EquiBind paper ........…
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Hi,
I was interested in using this library to compare docking poses generated using a consensus docking approach. Essentially, I would like to compare the electrostatic field similarity between dif…
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貼吧活動:(請查閱 [SARS-CoV-2 Timeline by 2020.02.21](https://github.com/agorahub/_meta/blob/agoran/theagora/sari/Memorandum_2020-02-21_SARS-CoV-2-Timeline_Nathan.pdf?raw=true), by Nathan :cloud: )
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Hi @mattragoza I want to use pdb of alphafold2 to find molecules. Do I only need to change two parameters: data_root and data_file in config/generate.config? Is the 'crossdock2020' the default refer…
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Hello, Dr. Ouyang
I'd like to ask about setting separate SIS subspace values for each dimensions.
As far as I know, although SIS value itself is not a hyperparameter, it influences the probabilit…
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I have gone through the script. Unfortunately, as there is gromacs 2021 version is available on conda.
SO, getting errors for pdb2gmx.
Kindly help me to resolve by using new versions of the rel…
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We ran into issues trying to optimise long aliphatic chains, e.g. in the reaction BrCCCCCCC.[I-]>>ICCCCCCC.[Br-]. Turning the ade.Config.rmsd_distance down did not appear to resolve the issue and I am…