Exemplos de Driver.writeTopology em Python

Exemplo n.º 1

Arquivo: testGMX.py Projeto: 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")

Exemplo n.º 2

Arquivo: test_micelle.py Projeto: 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")

Exemplo n.º 3

Arquivo: test_complex.py Projeto: greatlse/mmtools

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.writeTopology("complex_out.top")

Exemplo n.º 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")

Exemplo n.º 5

Arquivo: test_complex.py Projeto: zhenglz/mmtools

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.writeTopology("complex_out.top")

Exemplo n.º 6

Arquivo: testGMX2.py Projeto: 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")