Commit 40cc309d authored by John Chodera's avatar John Chodera
Browse files

simtk.openmm -> openmm namespace

parent dc6c191a
...@@ -824,7 +824,7 @@ Field Initiative small molecule force fields using the following example: ...@@ -824,7 +824,7 @@ Field Initiative small molecule force fields using the following example:
from openmmforcefields.generators import SMIRNOFFTemplateGenerator from openmmforcefields.generators import SMIRNOFFTemplateGenerator
smirnoff = SMIRNOFFTemplateGenerator(molecules=molecule) smirnoff = SMIRNOFFTemplateGenerator(molecules=molecule)
# Create an OpenMM ForceField object with AMBER ff14SB and TIP3P with compatible ions # Create an OpenMM ForceField object with AMBER ff14SB and TIP3P with compatible ions
from simtk.openmm.app import ForceField from openmm.app import ForceField
forcefield = ForceField('amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml', 'amber/tip3p_HFE_multivalent.xml') forcefield = ForceField('amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml', 'amber/tip3p_HFE_multivalent.xml')
# Register the SMIRNOFF template generator # Register the SMIRNOFF template generator
forcefield.registerTemplateGenerator(smirnoff.generator) forcefield.registerTemplateGenerator(smirnoff.generator)
...@@ -840,14 +840,14 @@ Alternatively, you can use the older `AMBER GAFF small molecule force field <htt ...@@ -840,14 +840,14 @@ Alternatively, you can use the older `AMBER GAFF small molecule force field <htt
from openmmforcefields.generators import GAFFTemplateGenerator from openmmforcefields.generators import GAFFTemplateGenerator
gaff = GAFFTemplateGenerator(molecules=molecule) gaff = GAFFTemplateGenerator(molecules=molecule)
# Create an OpenMM ForceField object with AMBER ff14SB and TIP3P with compatible ions # Create an OpenMM ForceField object with AMBER ff14SB and TIP3P with compatible ions
from simtk.openmm.app import ForceField from openmm.app import ForceField
forcefield = ForceField('amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml', 'amber/tip3p_HFE_multivalent.xml') forcefield = ForceField('amber/protein.ff14SB.xml', 'amber/tip3p_standard.xml', 'amber/tip3p_HFE_multivalent.xml')
# Register the GAFF template generator # Register the GAFF template generator
forcefield.registerTemplateGenerator(gaff.generator) forcefield.registerTemplateGenerator(gaff.generator)
# You can now parameterize an OpenMM Topology object that contains the specified molecule. # You can now parameterize an OpenMM Topology object that contains the specified molecule.
# forcefield will load the appropriate GAFF parameters when needed, and antechamber # forcefield will load the appropriate GAFF parameters when needed, and antechamber
# will be used to generate small molecule parameters on the fly. # will be used to generate small molecule parameters on the fly.
from simtk.openmm.app import PDBFile from openmm.app import PDBFile
pdbfile = PDBFile('t4-lysozyme-L99A-with-benzene.pdb') pdbfile = PDBFile('t4-lysozyme-L99A-with-benzene.pdb')
system = forcefield.createSystem(pdbfile.topology) system = forcefield.createSystem(pdbfile.topology)
...@@ -865,7 +865,7 @@ small molecule force field you want to use: ...@@ -865,7 +865,7 @@ small molecule force field you want to use:
# Define the keyword arguments to feed to ForceField # Define the keyword arguments to feed to ForceField
from simtk import unit from simtk import unit
from simtk.openmm import app from openmm import app
forcefield_kwargs = { 'constraints' : app.HBonds, 'rigidWater' : True, 'removeCMMotion' : False, 'hydrogenMass' : 4*unit.amu } forcefield_kwargs = { 'constraints' : app.HBonds, 'rigidWater' : True, 'removeCMMotion' : False, 'hydrogenMass' : 4*unit.amu }
# Initialize a SystemGenerator using GAFF # Initialize a SystemGenerator using GAFF
from openmmforcefields.generators import SystemGenerator from openmmforcefields.generators import SystemGenerator
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment