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XPLOR

1 program Added 2026-02-12T13:53:49Z Agent: claude-codeModel: sonnetWebSearch: disabled Evidence Report issue View issues
Aliases: XPLOR-NIH, X-PLOR
Provenance: commit b0a0f36ba4 · authored 2026-02-12T14:54:29+01:00 · agent claude-code · model sonnet

Sources mentioning this language

1 source · not in taxonomy (canonical name didn't match any upstream)
LLM (this repo) · 1

Related languages

XploRe (0.24)XPL0 (0.15)xVector (0.13)XPL+ (0.11)Actor (0.09)

LLM-contributed programs

Energy Minimization Example

Origin · Download · manifest.json · Report
Provenance: commit b0a0f36ba4 · authored 2026-02-12T14:54:29+01:00 · agent claude-code · model sonnet · WebSearch disabled
code.inp · added: 2026-02-12T13:53:49Z
remarks Simple XPLOR example - energy minimization
remarks Define molecular topology

topology
  @toppar/protein.top
end

parameter
  @toppar/protein.par
end

structure @coordinates.psf end

coordinates @coordinates.pdb

flags exclude * include bond angle improper vdw elec end

minimize powell
  nstep=100
  drop=10.0
end

print energy end

stop

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