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Constrained conformational sampling of cluster models of enzymes failed.

bugSomething isn't workingSomething isn't working

Status: Open.

#427 In crest-lab/crest;

· MioTouyama opened on Jun 20, 2025

ORCA doesn't parallelize when used as calculatiom method in CREST

questionFurther information is requestedFurther information is requested

Status: Open.

#425 In crest-lab/crest;

· annulen opened on Jun 16, 2025

Fixing a missing comma in the QCG workflow

bugSomething isn't workingSomething isn't working

Status: Open.

#423 In crest-lab/crest;

· coffee-on-tap opened on Jun 5, 2025

Issue with QCG Grow example 2

bugSomething isn't workingSomething isn't working

Status: Open.

#417 In crest-lab/crest;

· arsenekos opened on Apr 28, 2025

MSREACT unpaired electrons error with latest xtb/tblite

bugSomething isn't workingSomething isn't working

Status: Open.

#415 In crest-lab/crest;

· ddepew opened on Apr 18, 2025

CREST cregen --cluster doesn't print clusters

bugSomething isn't workingSomething isn't working

Status: Open.

#413 In crest-lab/crest;

· jevandezande opened on Apr 7, 2025

Crash after/in optimization on a Mac

bugSomething isn't workingSomething isn't working

MacOSIssue is related to MacOSIssue is related to MacOS

Status: Open.

#412 In crest-lab/crest;

· ph265 opened on Apr 5, 2025

Is it possible to only calculate molecular flexibility ?

questionFurther information is requestedFurther information is requested

Status: Open.

#410 In crest-lab/crest;

· jnutyj opened on Apr 3, 2025

Crest job throws memory error

bugSomething isn't workingSomething isn't working

Status: Open.

#407 In crest-lab/crest;

· tfhughes opened on Mar 27, 2025

force non-bonding between two atoms

questionFurther information is requestedFurther information is requested

Status: Open.

#403 In crest-lab/crest;

· ripes72 opened on Feb 27, 2025

imdt-gc algorithm detailed control of threading

questionFurther information is requestedFurther information is requested

Status: Open.

#398 In crest-lab/crest;

· venturellac opened on Feb 1, 2025

ONIOM run through xTB and CREST behaves differently

questionFurther information is requestedFurther information is requested

Status: Open.

#395 In crest-lab/crest;

· tmachonkin opened on Jan 28, 2025