AutoSolvate
Contents:
Installation
Tutorial
GUI Tutorial
Advanced Tutorial
Tutorial for AutoSolvate Multicomponent
Tutorial for Force Field Generation of Organometallic Compounds
MCP Setup
API Documentation
autosolvate.autosolvate.startboxgen
autosolvate.autosolvate.solventBoxBuilder
autosolvate.autosolvate.solventBoxBuilder.build
autosolvate.autosolvate.AmberParamsBuilder
autosolvate.multicomponent.startmulticomponent
autosolvate.multicomponent.startmulticomponent_fromfile
autosolvate.multicomponent.MulticomponentParamsBuilder
autosolvate.multicomponent.MulticomponentSolventBoxBuilder
autosolvate.multicomponent.MixtureBuilder
autosolvate.multicomponent.MixtureBuilder.add_solute
autosolvate.multicomponent.MixtureBuilder.add_solvent
autosolvate.multicomponent.MixtureBuilder.build
autosolvate.startboxgen
autosolvate.generatetrajs.startmd
autosolvate.generatetrajs.writeMMminInput
writeMMminInput()
autosolvate.generatetrajs.writeMMheatInput
autosolvate.generatetrajs.writeMMNVEInput
autosolvate.generatetrajs.writeMMNPTInput
autosolvate.generatetrajs.runMM
autosolvate.generatetrajs.writeQMMMTemplate
autosolvate.generatetrajs.writeQMMMMinInput
autosolvate.generatetrajs.writeQMMMInput
autosolvate.generatetrajs.runQMMM
autosolvate.clustergen.clustergen
autosolvate.clustergen.startclustergen
Citation
AutoSolvate
API Documentation
autosolvate.generatetrajs.writeMMminInput
View page source
autosolvate.generatetrajs.writeMMminInput
autosolvate.generatetrajs.
writeMMminInput
(
stepsmmmin
=
2000
,
freeze_solute
=
False
)
[source]
Write Amber MM minimization input file
Parameters
:
None
Returns
:
Result stored as mmmin.in
Return type
:
None