Python Driver示例

示例#1

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#2

文件： testGMX.py 项目： greatlse/mmtools

import ctools.Driver as Driver
import pdb

Driver.initSystem("Solvated GMX")

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

Driver.writeStructure("system_GMX_out.gro")
Driver.writeTopology("system_GMX_out.top")

示例#3

文件： test_micelle.py 项目： zhenglz/mmtools

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.writeTopology("micelle_out.top")

示例#4

import ctools.Driver as Driver
import pdb

Driver.initSystem("Solvated 2PPN")
Driver.loadTopology("2PPN.top")
Driver.loadStructure("2PPN.gro")
Driver.writeStructure("2PPNout.gro")
Driver.writeTopology("2PPNout.top")

示例#5

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#6

文件： testGMX2.py 项目： zhenglz/mmtools

import ctools.Driver as Driver
import pdb

Driver.initSystem("Solvated GMX")
Driver.loadTopology("system2_GMX.top")
#pdb.set_trace()
Driver.loadStructure("system2_GMX.gro")
Driver.writeStructure("system2_GMX_out.gro")
Driver.writeTopology("system2_GMX_out.top")