Python Driver.write_topology示例

示例#1

import ctools.Driver as Driver
import pdb
Driver.initSystem("Solvated Micelle")

Driver.loadTopology("micelle.top")
Driver.loadStructure("micelle.gro")

Driver.writeStructure("micelle_out.gro")
Driver.write_topology("micelle_out.top")

示例#2

文件： test_complex.py 项目： evanfeinberg/InterMol

import ctools.Driver as Driver
import pdb
Driver.initSystem("Solvated Micelle")

Driver.loadTopology("complex.top")
Driver.loadStructure("complex.gro")

Driver.writeStructure("complex_out.gro")
Driver.write_topology("complex_out.top")

示例#3

import ctools.Driver as Driver
import pdb

Driver.initSystem("Solvated Micelle")

Driver.loadTopology("complex.top")
Driver.loadStructure("complex.gro")

Driver.writeStructure("complex_out.gro")
Driver.write_topology("complex_out.top")