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Commit 8ed75197 authored by peastman's avatar peastman
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Merge pull request #532 from swails/lj1264 

Support new 12-6-4 potential
parents 8a8a2c66 eb6cbd04
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Showing with 6646 additions and 16 deletions
wrappers/python/CMakeLists.txt
View file @ 8ed75197
......@@ -55,6 +55,7 @@ foreach(SUBDIR ${SUBDIRS})
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.xml"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.pdb"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.prmtop"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.inpcrd"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.parm7"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.rst7"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.ncrst"
......
wrappers/python/simtk/openmm/app/internal/amber_file_parser.py
View file @ 8ed75197
......@@ -702,6 +702,10 @@ def readAmberSystem(prmtop_filename=None, prmtop_loader=None, shake=None, gbmode
warnings.warn("1-4 scaling parameters in topology file are being ignored. "
"This is not recommended unless you know what you are doing.")
has_1264 = 'LENNARD_JONES_CCOEF' in prmtop._raw_data.keys()
if has_1264:
parm_ccoef = [float(x) for x in prmtop._raw_data['LENNARD_JONES_CCOEF']]
# Use pyopenmm implementation of OpenMM by default.
if mm is None:
mm = simtk.openmm
......@@ -865,32 +869,52 @@ def readAmberSystem(prmtop_filename=None, prmtop_loader=None, shake=None, gbmode
idx = nbidx[numTypes*i+j] - 1
acoef[i+numTypes*j] = sqrt(parm_acoef[idx]) * afac
bcoef[i+numTypes*j] = parm_bcoef[idx] * bfac
cforce = mm.CustomNonbondedForce('(a/r6)^2-b/r6; r6=r^6;'
'a=acoef(type1, type2);'
'b=bcoef(type1, type2);')
if has_1264:
cfac = ene_conv * length_conv**4
ccoef = [0 for i in range(numTypes*numTypes)]
for i in range(numTypes):
for j in range(numTypes):
idx = nbidx[numTypes*i+j] - 1
ccoef[i+numTypes*j] = parm_ccoef[idx] * cfac
cforce = mm.CustomNonbondedForce('(a/r6)^2-b/r6-c/r^4; r6=r^6;'
'a=acoef(type1, type2);'
'b=bcoef(type1, type2);'
'c=ccoef(type1, type2);')
else:
cforce = mm.CustomNonbondedForce('(a/r6)^2-b/r6; r6=r^6;'
'a=acoef(type1, type2);'
'b=bcoef(type1, type2);')
cforce.addTabulatedFunction('acoef',
mm.Discrete2DFunction(numTypes, numTypes, acoef))
cforce.addTabulatedFunction('bcoef',
mm.Discrete2DFunction(numTypes, numTypes, bcoef))
if has_1264:
cforce.addTabulatedFunction('ccoef',
mm.Discrete2DFunction(numTypes, numTypes, ccoef))
cforce.addPerParticleParameter('type')
for atom in prmtop._getAtomTypeIndexes():
cforce.addParticle((atom-1,))
# Now set the various properties based on the NonbondedForce object
if nonbondedMethod in ('PME', 'Ewald', 'CutoffPeriodic'):
cforce.setNonbondedMethod(cforce.CutoffPeriodic)
cforce.setCutoffDistance(nonbondedCutoff)
cforce.setUseLongRangeCorrection(True)
elif nonbondedMethod == 'CutoffNonPeriodic':
cforce.setNonbondedMethod(cforce.CutoffNonPeriodic)
cforce.setCutoffDistance(nonbondedCutoff)
elif nonbondedMethod == 'NoCutoff':
cforce.setNonbondedMethod(cforce.NoCutoff)
else:
raise ValueError('Unrecognized cutoff option %s' % nonbondedMethod)
else:
for (charge, (rVdw, epsilon)) in zip(prmtop.getCharges(), nonbondTerms):
sigma = rVdw * sigmaScale
force.addParticle(charge, sigma, epsilon)
if has_1264:
numTypes = prmtop.getNumTypes()
nbidx = [int(x) for x in prmtop._raw_data['NONBONDED_PARM_INDEX']]
ccoef = [0 for i in range(numTypes*numTypes)]
ene_conv = units.kilocalories_per_mole.conversion_factor_to(units.kilojoules_per_mole)
length_conv = units.angstroms.conversion_factor_to(units.nanometers)
cfac = ene_conv * length_conv**4
for i in range(numTypes):
for j in range(numTypes):
idx = nbidx[numTypes*i+j] - 1
ccoef[i+numTypes*j] = parm_ccoef[idx] * cfac
cforce = mm.CustomNonbondedForce('-c/r^4; c=ccoef(type1, type2)')
cforce.addTabulatedFunction('ccoef',
mm.Discrete2DFunction(numTypes, numTypes, ccoef))
cforce.addPerParticleParameter('type')
for atom in prmtop._getAtomTypeIndexes():
cforce.addParticle((atom-1,))
# Add 1-4 Interactions
......@@ -916,10 +940,23 @@ def readAmberSystem(prmtop_filename=None, prmtop_loader=None, shake=None, gbmode
# Copy the exceptions as exclusions to the CustomNonbondedForce if we have
# NBFIX terms
if nbfix:
if nbfix or has_1264:
for i in range(force.getNumExceptions()):
ii, jj, chg, sig, eps = force.getExceptionParameters(i)
cforce.addExclusion(ii, jj)
# Now set the various properties based on the NonbondedForce object
if nonbondedMethod in ('PME', 'Ewald', 'CutoffPeriodic'):
cforce.setNonbondedMethod(cforce.CutoffPeriodic)
cforce.setCutoffDistance(nonbondedCutoff)
cforce.setUseLongRangeCorrection(True)
elif nonbondedMethod == 'CutoffNonPeriodic':
cforce.setNonbondedMethod(cforce.CutoffNonPeriodic)
cforce.setCutoffDistance(nonbondedCutoff)
elif nonbondedMethod == 'NoCutoff':
cforce.setNonbondedMethod(cforce.NoCutoff)
else:
raise ValueError('Unrecognized cutoff option %s' % nonbondedMethod)
# Add this force to the system
system.addForce(cforce)
system.addForce(force)
......
wrappers/python/tests/TestAmberPrmtopFile.py
View file @ 8ed75197
......@@ -8,7 +8,9 @@ import simtk.openmm.app.element as elem
prmtop1 = AmberPrmtopFile('systems/alanine-dipeptide-explicit.prmtop')
prmtop2 = AmberPrmtopFile('systems/alanine-dipeptide-implicit.prmtop')
prmtop3 = AmberPrmtopFile('systems/ff14ipq.parm7')
prmtop4 = AmberPrmtopFile('systems/Mg_water.prmtop')
inpcrd3 = AmberInpcrdFile('systems/ff14ipq.rst7')
inpcrd4 = AmberInpcrdFile('systems/Mg_water.inpcrd')
class TestAmberPrmtopFile(unittest.TestCase):
......@@ -206,5 +208,38 @@ class TestAmberPrmtopFile(unittest.TestCase):
# Amber using this force field.
self.assertAlmostEqual(-7042.3903307/ene, 1, places=3)
def test_LJ1264(self):
"""Test prmtop with 12-6-4 vdW potential implemented"""
system = prmtop4.createSystem(nonbondedMethod=PME,
nonbondedCutoff=8*angstroms)
# Check the forces
has_nonbond_force = has_custom_nonbond_force = False
nonbond_exceptions = custom_nonbond_exclusions = 0
for force in system.getForces():
if isinstance(force, NonbondedForce):
has_nonbond_force = True
nonbond_exceptions = force.getNumExceptions()
force.setUseDispersionCorrection(False)
elif isinstance(force, CustomNonbondedForce):
self.assertTrue(force.getUseLongRangeCorrection())
has_custom_nonbond_force = True
custom_nonbond_exceptions = force.getNumExclusions()
force.setUseLongRangeCorrection(False)
self.assertTrue(has_nonbond_force)
self.assertTrue(has_custom_nonbond_force)
self.assertEqual(nonbond_exceptions, custom_nonbond_exceptions)
integrator = VerletIntegrator(1.0*femtoseconds)
# Use reference platform, since it should always be present and
# 'working', and the system is plenty small so this won't be too slow
sim = Simulation(prmtop4.topology, system, integrator, Platform.getPlatformByName('Reference'))
# Check that the energy is about what we expect it to be
sim.context.setPeriodicBoxVectors(*inpcrd4.boxVectors)
sim.context.setPositions(inpcrd4.positions)
ene = sim.context.getState(getEnergy=True, enforcePeriodicBox=True).getPotentialEnergy()
ene = ene.value_in_unit(kilocalories_per_mole)
# Make sure the energy is relatively close to the value we get with
# Amber using this force field.
self.assertAlmostEqual(-7307.2735621/ene, 1, places=3)
if __name__ == '__main__':
unittest.main()
wrappers/python/tests/systems/Mg_water.inpcrd 0 → 100644
View file @ 8ed75197
default_name
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wrappers/python/tests/systems/Mg_water.prmtop 0 → 100644
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