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tsoc
openmm
Commits
40cc309d
Commit
40cc309d
authored
Mar 30, 2021
by
John Chodera
Browse files
simtk.openmm -> openmm namespace
parent
dc6c191a
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docs-source/usersguide/application.rst
docs-source/usersguide/application.rst
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docs-source/usersguide/application.rst
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40cc309d
...
...
@@ -824,7 +824,7 @@ Field Initiative small molecule force fields using the following example:
from openmmforcefields.generators import SMIRNOFFTemplateGenerator
smirnoff = SMIRNOFFTemplateGenerator(molecules=molecule)
# 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
')
# Register the SMIRNOFF template generator
forcefield.registerTemplateGenerator(smirnoff.generator)
...
...
@@ -840,14 +840,14 @@ Alternatively, you can use the older `AMBER GAFF small molecule force field <htt
from openmmforcefields.generators import GAFFTemplateGenerator
gaff = GAFFTemplateGenerator(molecules=molecule)
# 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
')
# Register the GAFF template generator
forcefield.registerTemplateGenerator(gaff.generator)
# You can now parameterize an OpenMM Topology object that contains the specified molecule.
# forcefield will load the appropriate GAFF parameters when needed, and antechamber
# 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
')
system = forcefield.createSystem(pdbfile.topology)
...
...
@@ -865,7 +865,7 @@ small molecule force field you want to use:
# Define the keyword arguments to feed to ForceField
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 }
# Initialize a SystemGenerator using GAFF
from openmmforcefields.generators import SystemGenerator
...
...
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