AutoSolvate
stable
Contents:
Installation
Tutorial
GUI Tutorial
Advanced Tutorial
API Documentation
autosolvate.startboxgen
autosolvate.solventBoxBuilder
autosolvate.solventBoxBuilder.build
autosolvate.solventBoxBuilder.getSolutePDB
autosolvate.solventBoxBuilder.getFrcmod
autosolvate.solventBoxBuilder.getHeadTail
autosolvate.solventBoxBuilder.writeTleapcmd1
autosolvate.solventBoxBuilder.createLib
autosolvate.solventBoxBuilder.writeTleapcmd_add_solvent
autosolvate.solventBoxBuilder.processPackmolPDB
autosolvate.solventBoxBuilder.packSLUSLV
autosolvate.solventBoxBuilder.writeTleapcmd_custom_solvated
autosolvate.solventBoxBuilder.createAmberParm
autosolvate.generatetrajs.startmd
autosolvate.generatetrajs.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.solventBoxBuilder.processPackmolPDB
Edit on GitHub
autosolvate.solventBoxBuilder.processPackmolPDB
solventBoxBuilder.
processPackmolPDB
(
)
[source]
Convert file for custom solvents like CH3CN
Parameters
None
Return type
None
Read the Docs
v: stable
Versions
latest
stable
Downloads
On Read the Docs
Project Home
Builds