schrodinger.application.prime.input module

A class for reading and writing Prime simplified input files.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.application.prime.input.Prime(kw=None)

Bases: schrodinger.application.inputconfig.InputConfig

Class for reading and writing simplified Prime input files.

Example 1::

config = Prime(keyword_dict) config.write(“path.inp”)

Example 2::

config = Prime(“path.inp”) inpath = config[‘STRUCT_FILE’]

Example 3::

config = Prime() config[‘STRUCT_FILE’] = “path.mae” config.write(“path.inp”)

__init__(kw=None)

Accepts one argument which is either a path or a keyword dictionary.

write(filename)

Writes a simplified input file to filename.

This input file needs to be run via $SCHRODINGER/prime.