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Solvent gets unbound in MD during QCG run

questionFurther information is requestedFurther information is requested

Status: Open.

#471 In crest-lab/crest;

· codecollider opened on Feb 12, 2026

How to preserve conformer indices in the XYZ comment line?

questionFurther information is requestedFurther information is requested

Status: Open.

#469 In crest-lab/crest;

· YKikuchi1222 opened on Jan 15, 2026

Unknown MTD bottleneck

bugSomething isn't workingSomething isn't working

Status: Open.

#467 In crest-lab/crest;

· chertianser opened on Jan 12, 2026

CREST QCG fails with error while reading input coordinates

bugSomething isn't workingSomething isn't working

Status: Open.

#466 In crest-lab/crest;

· dgrzetic-schr opened on Jan 9, 2026

CREST fails when GC step generates no new structures

bugSomething isn't workingSomething isn't working

Status: Open.

#465 In crest-lab/crest;

· msh-yi opened on Jan 6, 2026

[QCG, CREST 2.12] During QCG's Grow, final cluster has first atom replaced with element "Xx"

bugSomething isn't workingSomething isn't working

Status: Open.

#463 In crest-lab/crest;

· Physopholy opened on Jan 6, 2026

hmass parameter in rcontrol is ignored during xtb nanoreactor simulations

bugSomething isn't workingSomething isn't working

Status: Open.

#462 In crest-lab/crest;

· hyozoo opened on Dec 19, 2025

Segmentation fault in conformer search with constraints

bugSomething isn't workingSomething isn't working

Status: Open.

#459 In crest-lab/crest;

· Jaebeom-P opened on Dec 3, 2025

Segmentation fault in trial MTDs with NCI flag

bugSomething isn't workingSomething isn't working

Status: Open.

#458 In crest-lab/crest;

· chertianser opened on Nov 26, 2025

Random failure for CREST pre-run optimizations

bugSomething isn't workingSomething isn't working

Status: Open.

#457 In crest-lab/crest;

· chertianser opened on Nov 26, 2025

The module cannot be found.

questionFurther information is requestedFurther information is requested

Status: Open.

#455 In crest-lab/crest;

· ivy156B opened on Nov 24, 2025

Electric Field Conformational Searching

enhancementNew feature or requestNew feature or request

Status: Open.

#449 In crest-lab/crest;

· TeddyHerriman opened on Oct 25, 2025