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(gbsa) dell@dell-OptiPlex-Tower-Plus-7010:~/Videos/unigbsa_ZaHSD$ unigbsa-pipeline -i com_rep.pdb -l NADP.mol2 -c default2.ini -o OUTFILE -nt 30 --decomp --verbose
10/05/2024 17:31:35 PM - INFO - Bu…
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**Is your feature request related to a problem? Please describe.**
We've integrated part of the openff-toolkit into a closed-source project and so we need to distribute the AmberTools binaries separa…
stgeo updated
2 months ago
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I would like to know what I should do if my ligand is charged in my protein-ligand complex. For example, the ligand has a -COOH group in it, and it is deprotonated in my ligand and becomes -COO⁻. If I…
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When I run uni-GBSA using unigbsa-pipline in a batch mode, the following errors occurred. And, the partial results for some ligands did not have energy values (such as B00734_out,1,gb,0.0,0.0,0.0,0.0,…
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```
What steps will reproduce the problem?
1. Running the test task after installing AmberTools14, Open Babel and acpype
What is the expected output? What do you see instead?
I expect to run the test…
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```
What steps will reproduce the problem?
1. Running the test task after installing AmberTools14, Open Babel and acpype
What is the expected output? What do you see instead?
I expect to run the test…
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```
What steps will reproduce the problem?
1. Running the test task after installing AmberTools14, Open Babel and acpype
What is the expected output? What do you see instead?
I expect to run the test…
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```
What steps will reproduce the problem?
1. Running the test task after installing AmberTools14, Open Babel and acpype
What is the expected output? What do you see instead?
I expect to run the test…
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```
What steps will reproduce the problem?
1. Running the test task after installing AmberTools14, Open Babel and acpype
What is the expected output? What do you see instead?
I expect to run the test…
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Hi!
I am so happy to find this tool.
Here is a simple question:
I test espaloma_charge + antechamber on a small molecule but found charges were 0 for all hydrogens.
As a comparison, using antecham…