Python Driver Beispiele

Beispiel #1

Datei: test_complex.py Projekt: 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")

Beispiel #2

Datei: testGMX.py Projekt: 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")

Beispiel #3

Datei: test_micelle.py Projekt: 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")

Beispiel #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")

Beispiel #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")

Beispiel #6

Datei: testGMX2.py Projekt: 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")