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New AmberTools support

Status: Open.

#65 In dptech-corp/Uni-GBSA;

· Jameel9 opened on May 14, 2026

WARNING - Failed to generate forcefield for ligand: BXA

Status: Open.

#64 In dptech-corp/Uni-GBSA;

· Tang-WG opened on Dec 14, 2025

Batch mode

Status: Open.

#63 In dptech-corp/Uni-GBSA;

· Jameel9 opened on Oct 15, 2025

The total number of threads requested (1) does not match the thread-MPI ranks

Status: Open.

#62 In dptech-corp/Uni-GBSA;

· ghost opened on Aug 13, 2025

usage of unigbsa-pipeline

Status: Open.

#61 In dptech-corp/Uni-GBSA;

· sf-polaris opened on Dec 23, 2024

conda installation

Status: Open.

#60 In dptech-corp/Uni-GBSA;

· lake-chao opened on Dec 1, 2024

The resulting .xtc file from unigbsa-md had not water molecules and ions.

Status: Open.

#58 In dptech-corp/Uni-GBSA;

· Tangbbmc opened on Oct 19, 2024

I would like to simplify the file preparation for MD with unigbsa. What should I do?

Status: Open.

#56 In dptech-corp/Uni-GBSA;

· Tangbbmc opened on Oct 5, 2024

Changing the parameters in default.ini has no effect on running speed. Why?

Status: Open.

#55 In dptech-corp/Uni-GBSA;

· Tangbbmc opened on Oct 5, 2024

Failed to generate forcefield for ligand: NADP.

Status: Open.

#54 In dptech-corp/Uni-GBSA;

· Tangbbmc opened on Oct 5, 2024

Ligand with Charge

Status: Open.

#53 In dptech-corp/Uni-GBSA;

· pealwl opened on Aug 13, 2024

WARNING - Failed to generate forcefield for ligand:

Status: Open.

#49 In dptech-corp/Uni-GBSA;

· Tangbbmc opened on Mar 20, 2024