Atom Resolved Geometry Optimization and Simulation
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Filenames are derived from a user-defined single root and optional calculation identifier calc as follows

File Name

Description

Origin

root_calc.inp

Input file


root.top

Topology file

Prepare

root_calc.rst

Restart file

Prepare

root_calc-00n.trj

Trajectory file


root_calc-00n.prp

Property file


root_calc.out

Output file


root_calc-00n.dbg

Debug file











Input variables on file root_calc.inp

Keyword

Variable

Description

Format

Default

Required

System

root_calc

root for filenames

string

<none>

YES



























































































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