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Commit 00475876 authored by peastman's avatar peastman
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Merge pull request #524 from swails/nbfix_amber 

Add support for Amber prmtop files with NBFIX
parents 26b42ce5 a558b3b0
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Showing with 7424 additions and 53 deletions
wrappers/python/simtk/openmm/app/internal/amber_file_parser.py
View file @ 00475876
......@@ -12,9 +12,9 @@ Simbios, the NIH National Center for Physics-Based Simulation of
Biological Structures at Stanford, funded under the NIH Roadmap for
Medical Research, grant U54 GM072970. See https://simtk.org.
Portions copyright (c) 2012-2013 Stanford University and the Authors.
Portions copyright (c) 2012-2014 Stanford University and the Authors.
Authors: Randall J. Radmer, John D. Chodera, Peter Eastman
Contributors: Christoph Klein, Michael R. Shirts
Contributors: Christoph Klein, Michael R. Shirts, Jason Swails
Permission is hereby granted, free of charge, to any person obtaining a
copy of this software and associated documentation files (the "Software"),
......@@ -76,6 +76,10 @@ POINTER_LABEL_LIST = POINTER_LABELS.replace(',', '').split()
VELSCALE = 20.455 # velocity conversion factor to angstroms/picosecond
TINY = 1.0e-8
class NbfixPresent(Exception):
""" Exception raised when NBFIX is used for the Lennard-Jones terms """
pass
class PrmtopLoader(object):
"""Parsed AMBER prmtop file.
......@@ -297,7 +301,11 @@ class PrmtopLoader(object):
return self.residuePointerDict[iAtom]
def getNonbondTerms(self):
"""Return list of all rVdw, epsilon pairs for each atom"""
"""
Return list of all rVdw, epsilon pairs for each atom. If off-diagonal
elements of the Lennard-Jones A and B coefficient matrices are found,
NbfixPresent exception is raised
"""
try:
return self._nonbondTerms
except AttributeError:
......@@ -305,9 +313,10 @@ class PrmtopLoader(object):
self._nonbondTerms=[]
lengthConversionFactor = units.angstrom.conversion_factor_to(units.nanometer)
energyConversionFactor = units.kilocalorie_per_mole.conversion_factor_to(units.kilojoule_per_mole)
for iAtom in range(self.getNumAtoms()):
numTypes=self.getNumTypes()
numTypes = self.getNumTypes()
atomTypeIndexes=self._getAtomTypeIndexes()
type_parameters = [(0, 0) for i in range(numTypes)]
for iAtom in range(self.getNumAtoms()):
index=(numTypes+1)*(atomTypeIndexes[iAtom]-1)
nbIndex=int(self._raw_data['NONBONDED_PARM_INDEX'][index])-1
if nbIndex<0:
......@@ -320,9 +329,31 @@ class PrmtopLoader(object):
except ZeroDivisionError:
rMin = 1.0
epsilon = 0.0
type_parameters[atomTypeIndexes[iAtom]-1] = (rMin/2.0, epsilon)
rVdw = rMin/2.0*lengthConversionFactor
epsilon = epsilon*energyConversionFactor
self._nonbondTerms.append( (rVdw, epsilon) )
# Check if we have any off-diagonal modified LJ terms that would require
# an NBFIX-like solution
for i in range(numTypes):
for j in range(numTypes):
index = int(self._raw_data['NONBONDED_PARM_INDEX'][numTypes*i+j]) - 1
rij = type_parameters[i][0] + type_parameters[j][0]
wdij = sqrt(type_parameters[i][1] * type_parameters[j][1])
a = float(self._raw_data['LENNARD_JONES_ACOEF'][index])
b = float(self._raw_data['LENNARD_JONES_BCOEF'][index])
if a == 0 or b == 0:
if a != 0 or b != 0 or (wdij != 0 and rij != 0):
del self._nonbondTerms
raise NbfixPresent('Off-diagonal Lennard-Jones elements'
' found. Cannot determine LJ '
'parameters for individual atoms.')
elif (abs((a - (wdij * rij ** 12)) / a) > 1e-6 or
abs((b - (2 * wdij * rij**6)) / b) > 1e-6):
del self._nonbondTerms
raise NbfixPresent('Off-diagonal Lennard-Jones elements '
'found. Cannot determine LJ parameters '
'for individual atoms.')
return self._nonbondTerms
def _getBonds(self, bondPointers):
......@@ -429,7 +460,47 @@ class PrmtopLoader(object):
+self._raw_data["DIHEDRALS_WITHOUT_HYDROGEN"]
returnList=[]
charges=self.getCharges()
try:
nonbondTerms = self.getNonbondTerms()
except NbfixPresent:
# We need to do the unit conversions here, since getNonbondTerms
# never finished and it has unit conversions in there
length_conv = units.angstrom.conversion_factor_to(units.nanometers)
ene_conv = units.kilocalories_per_mole.conversion_factor_to(
units.kilojoules_per_mole)
parm_acoef = [float(x) for x in self._raw_data['LENNARD_JONES_ACOEF']]
parm_bcoef = [float(x) for x in self._raw_data['LENNARD_JONES_BCOEF']]
nbidx = [int(x) for x in self._raw_data['NONBONDED_PARM_INDEX']]
numTypes = self.getNumTypes()
atomTypeIndexes=self._getAtomTypeIndexes()
for ii in range(0, len(dihedralPointers), 5):
if int(dihedralPointers[ii+2])>0 and int(dihedralPointers[ii+3])>0:
iAtom = int(dihedralPointers[ii])//3
lAtom = int(dihedralPointers[ii+3])//3
iidx = int(dihedralPointers[ii+4]) - 1
chargeProd = charges[iAtom]*charges[lAtom]
typ1 = atomTypeIndexes[iAtom] - 1
typ2 = atomTypeIndexes[lAtom] - 1
idx = nbidx[numTypes*typ1+typ2] - 1
a = parm_acoef[idx]
b = parm_bcoef[idx]
try:
epsilon = b * b / (4 * a) * ene_conv
rMin = (2 * a / b) ** (1/6.0) * length_conv
except ZeroDivisionError:
rMin = 1
epsilon = 0
try:
iScee = float(self._raw_data['SCEE_SCALE_FACTOR'][iidx])
except KeyError:
iScee = 1.2
try:
iScnb = float(self._raw_data['SCNB_SCALE_FACTOR'][iidx])
except KeyError:
iScnb = 2.0
returnList.append((iAtom, lAtom, chargeProd, rMin, epsilon, iScee, iScnb))
else:
# This block gets hit if NbfixPresent is _not_ caught
for ii in range(0,len(dihedralPointers),5):
if int(dihedralPointers[ii+2])>0 and int(dihedralPointers[ii+3])>0:
iAtom = int(dihedralPointers[ii])//3
......@@ -782,10 +853,55 @@ def readAmberSystem(prmtop_filename=None, prmtop_loader=None, shake=None, gbmode
# Add per-particle nonbonded parameters.
sigmaScale = 2**(-1./6.) * 2.0
for (charge, (rVdw, epsilon)) in zip(prmtop.getCharges(), prmtop.getNonbondTerms()):
nbfix = False
try:
nonbondTerms = prmtop.getNonbondTerms()
except NbfixPresent:
nbfix = True
for charge in prmtop.getCharges():
force.addParticle(charge, 1.0, 0.0)
numTypes = prmtop.getNumTypes()
parm_acoef = [float(x) for x in prmtop._raw_data['LENNARD_JONES_ACOEF']]
parm_bcoef = [float(x) for x in prmtop._raw_data['LENNARD_JONES_BCOEF']]
nbidx = [int(x) for x in prmtop._raw_data['NONBONDED_PARM_INDEX']]
acoef = [0 for i in range(numTypes*numTypes)]
bcoef = acoef[:] # copy
ene_conv = units.kilocalories_per_mole.conversion_factor_to(units.kilojoules_per_mole)
length_conv = units.angstroms.conversion_factor_to(units.nanometers)
afac = sqrt(ene_conv) * length_conv**6
bfac = ene_conv * length_conv**6
for i in range(numTypes):
for j in range(numTypes):
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);')
cforce.addTabulatedFunction('acoef',
mm.Discrete2DFunction(numTypes, numTypes, acoef))
cforce.addTabulatedFunction('bcoef',
mm.Discrete2DFunction(numTypes, numTypes, bcoef))
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)
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)
# Add 1-4 Interactions
excludedAtomPairs = set()
sigmaScale = 2**(-1./6.)
......@@ -807,6 +923,13 @@ def readAmberSystem(prmtop_filename=None, prmtop_loader=None, shake=None, gbmode
if min((iAtom, jAtom), (jAtom, iAtom)) in excludedAtomPairs: continue
force.addException(iAtom, jAtom, excludeParams[0], excludeParams[1], excludeParams[2])
# Copy the exceptions as exclusions to the CustomNonbondedForce if we have
# NBFIX terms
if nbfix:
for i in range(force.getNumExceptions()):
ii, jj, chg, sig, eps = force.getExceptionParameters(i)
cforce.addExclusion(ii, jj)
system.addForce(cforce)
system.addForce(force)
# Add virtual sites for water.
......
wrappers/python/tests/TestAmberPrmtopFile.py
View file @ 00475876
......@@ -5,18 +5,15 @@ from simtk.openmm import *
from simtk.unit import *
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')
inpcrd3 = AmberInpcrdFile('systems/ff14ipq.rst7')
class TestAmberPrmtopFile(unittest.TestCase):
"""Test the AmberPrmtopFile.createSystem() method."""
def setUp(self):
"""Set up the tests by loading the input files."""
# alanine dipeptide with explicit water
self.prmtop1 = AmberPrmtopFile('systems/alanine-dipeptide-explicit.prmtop')
# alanine dipeptide with implicit water
self.prmtop2 = AmberPrmtopFile('systems/alanine-dipeptide-implicit.prmtop')
def test_NonbondedMethod(self):
"""Test all five options for the nonbondedMethod parameter."""
......@@ -25,7 +22,7 @@ class TestAmberPrmtopFile(unittest.TestCase):
CutoffPeriodic:NonbondedForce.CutoffPeriodic,
Ewald:NonbondedForce.Ewald, PME: NonbondedForce.PME}
for method in methodMap:
system = self.prmtop1.createSystem(nonbondedMethod=method)
system = prmtop1.createSystem(nonbondedMethod=method)
forces = system.getForces()
self.assertTrue(any(isinstance(f, NonbondedForce) and
f.getNonbondedMethod()==methodMap[method]
......@@ -35,7 +32,7 @@ class TestAmberPrmtopFile(unittest.TestCase):
"""Test to make sure the nonbondedCutoff parameter is passed correctly."""
for method in [CutoffNonPeriodic, CutoffPeriodic, Ewald, PME]:
system = self.prmtop1.createSystem(nonbondedMethod=method,
system = prmtop1.createSystem(nonbondedMethod=method,
nonbondedCutoff=2*nanometer,
constraints=HBonds)
cutoff_distance = 0.0*nanometer
......@@ -49,7 +46,7 @@ class TestAmberPrmtopFile(unittest.TestCase):
"""Test to make sure the ewaldErrorTolerance parameter is passed correctly."""
for method in [Ewald, PME]:
system = self.prmtop1.createSystem(nonbondedMethod=method,
system = prmtop1.createSystem(nonbondedMethod=method,
ewaldErrorTolerance=1e-6,
constraints=HBonds)
tolerance = 0
......@@ -63,17 +60,17 @@ class TestAmberPrmtopFile(unittest.TestCase):
"""Test both options (True and False) for the removeCMMotion parameter."""
for b in [True, False]:
system = self.prmtop1.createSystem(removeCMMotion=b)
system = prmtop1.createSystem(removeCMMotion=b)
forces = system.getForces()
self.assertEqual(any(isinstance(f, CMMotionRemover) for f in forces), b)
def test_RigidWaterAndConstraints(self):
"""Test all eight options for the constraints and rigidWater parameters."""
topology = self.prmtop1.topology
topology = prmtop1.topology
for constraints_value in [None, HBonds, AllBonds, HAngles]:
for rigidWater_value in [True, False]:
system = self.prmtop1.createSystem(constraints=constraints_value,
system = prmtop1.createSystem(constraints=constraints_value,
rigidWater=rigidWater_value)
validateConstraints(self, topology, system,
constraints_value, rigidWater_value)
......@@ -84,7 +81,7 @@ class TestAmberPrmtopFile(unittest.TestCase):
"""
for implicitSolvent_value in [HCT, OBC1, OBC2, GBn]:
system = self.prmtop2.createSystem(implicitSolvent=implicitSolvent_value)
system = prmtop2.createSystem(implicitSolvent=implicitSolvent_value)
forces = system.getForces()
if implicitSolvent_value in set([HCT, OBC1, GBn]):
force_type = CustomGBForce
......@@ -99,7 +96,7 @@ class TestAmberPrmtopFile(unittest.TestCase):
CutoffNonPeriodic:NonbondedForce.CutoffNonPeriodic}
for implicitSolvent_value in [HCT, OBC1, OBC2, GBn]:
for method in methodMap:
system = self.prmtop2.createSystem(implicitSolvent=implicitSolvent_value,
system = prmtop2.createSystem(implicitSolvent=implicitSolvent_value,
solventDielectric=50.0, soluteDielectric=0.9, nonbondedMethod=method)
found_matching_solvent_dielectric=False
found_matching_solute_dielectric=False
......@@ -136,10 +133,10 @@ class TestAmberPrmtopFile(unittest.TestCase):
def test_HydrogenMass(self):
"""Test that altering the mass of hydrogens works correctly."""
topology = self.prmtop1.topology
topology = prmtop1.topology
hydrogenMass = 4*amu
system1 = self.prmtop1.createSystem()
system2 = self.prmtop1.createSystem(hydrogenMass=hydrogenMass)
system1 = prmtop1.createSystem()
system2 = prmtop1.createSystem(hydrogenMass=hydrogenMass)
for atom in topology.atoms():
if atom.element == elem.hydrogen:
self.assertNotEqual(hydrogenMass, system1.getParticleMass(atom.index))
......@@ -148,5 +145,35 @@ class TestAmberPrmtopFile(unittest.TestCase):
totalMass2 = sum([system2.getParticleMass(i) for i in range(system2.getNumParticles())]).value_in_unit(amu)
self.assertAlmostEqual(totalMass1, totalMass2)
def test_NBFIX(self):
"""Test that prmtop files with modified off-diagonal LJ elements are treated properly"""
system = prmtop3.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()
elif isinstance(force, CustomNonbondedForce):
has_custom_nonbond_force = True
custom_nonbond_exceptions = force.getNumExclusions()
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(prmtop3.topology, system, integrator, Platform.getPlatformByName('Reference'))
# Check that the energy is about what we expect it to be
sim.context.setPeriodicBoxVectors(*inpcrd3.boxVectors)
sim.context.setPositions(inpcrd3.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(-7042.3903307/ene, 1, places=3)
if __name__ == '__main__':
unittest.main()
wrappers/python/tests/systems/ff14ipq.parm7 0 → 100644
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wrappers/python/tests/systems/ff14ipq.rst7 0 → 100644
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1.8164650 9.0942730 15.3469910 2.6304810 9.7936470 14.2792200
3.7165120 7.9720960 12.4059170 3.1861580 7.4811910 11.7782510
4.3853190 8.4005160 11.8717100 13.0865350 9.7786580 14.1739510
13.6686120 9.0238900 14.0859990 13.2627120 10.3094020 13.3970990
4.2037420 4.9383330 12.4856460 4.1094290 4.3204080 11.7607330
3.6234810 5.6649620 12.2586370 6.9698860 3.4956570 9.5183850
6.5216160 3.5180830 8.6729400 6.3364060 3.0975590 10.1154150
7.3758410 12.3910900 10.1396290 7.7946520 13.2343630 9.9672530
6.4567040 12.5282940 9.9103070 9.7122310 10.1227080 11.5234130
9.8318520 9.5268220 12.2628970 10.5716310 10.1596770 11.1035430
12.0510210 10.6764270 10.0996640 11.5245430 11.2006890 9.4961780
12.3941550 11.3091660 10.7306370 5.2265830 18.6963910 11.2554020
4.6886920 19.4209970 10.9362720 5.4799790 18.2194250 10.4651360
6.4791080 6.6648430 12.7809950 7.0690770 6.3564280 13.4687770
5.6611320 6.1928180 12.9369850 11.2984510 6.2814240 13.0142970
10.6100030 5.6195780 12.9492960 12.0190530 5.8352510 13.4591430
8.0828040 19.9315120 11.5140670 8.0086740 20.8350260 11.8213040
7.1806880 19.6127020 11.4862740 4.0817250 15.5898720 2.4776260
3.7812790 15.4663690 3.3780170 3.9754740 14.7307310 2.0691990
17.3125600 12.9692700 4.5279070 17.6834430 12.1860020 4.1215040
17.9527530 13.6581800 4.3496370 14.2959360 14.3529280 9.9409390
13.4819200 14.7826440 10.2035180 14.7033560 14.9647690 9.3278440
15.6449760 9.4917480 11.4678610 15.4135850 9.2630230 10.5676560
15.9054310 10.4117030 11.4223500 14.0837830 4.7173910 14.2458310
14.9608010 4.7257310 14.6292310 14.0958670 3.9804750 13.6350660
15.5301100 8.5703450 5.1346330 16.0538580 8.0766100 4.5036500
16.1160520 8.7053810 5.8793900 15.7090820 8.6543320 8.6565880
14.7593530 8.6206860 8.7710870 15.8903830 9.5643430 8.4215650
16.4488230 6.4637750 3.6076420 16.3387510 6.3093790 4.5458690
17.2095820 5.9358690 3.3651830 14.7953950 2.4031880 10.0659420
15.4326170 3.0166020 10.4318610 14.9428840 2.4392540 9.1208650
14.3535410 19.1047880 3.4677660 14.9494480 18.7832450 2.7912080
14.6113560 18.6319700 4.2590930 2.2597980 15.5365790 13.6168290
2.2167610 15.1658700 14.4982750 2.3908990 16.4743360 13.7570110
5.9604010 17.0925380 9.2178010 5.7195370 17.3599940 8.3308530
6.9006650 17.2631110 9.2728870 8.1658430 3.5558070 12.9734520
8.1047320 4.1479900 13.7229930 9.1058810 3.4484030 12.8284780
10.8032990 3.2128130 12.6126810 11.4173400 3.5307420 11.9507890
11.3482550 2.7276720 13.2322670 17.2208170 19.1119760 10.0188650
16.7266450 19.5088630 9.3015780 16.6121460 18.4868970 10.4125930
12.4513010 3.9831140 10.3237820 12.1226370 3.1682900 9.9439550
13.3995310 3.9400950 10.2003510 14.9047620 19.7543180 7.2975390
14.4450590 20.5058990 6.9233410 14.2760080 19.0349650 7.2390190
5.3343340 18.0631420 6.4723520 5.8508360 17.4518780 5.9471780
5.9840720 18.5660200 6.9634530 8.0738840 18.9539910 7.2992500
8.3616650 18.6994210 6.4225510 8.5862060 18.4017270 7.8898070
9.2915850 2.6930110 7.8789010 8.5087640 3.1675610 8.1585770
8.9978780 1.7884940 7.7702190 13.8436920 3.3953210 5.9238100
14.2845010 3.3398310 5.0759700 13.5744510 4.3111220 5.9948280
15.7075490 3.0268450 3.9346920 15.6463890 2.0829670 3.7877940
16.4867520 3.1348540 4.4800380 7.1770070 5.1116860 3.3905040
6.3644580 4.7373750 3.0500920 7.6811710 4.3561940 3.6926230
11.6795050 1.7759310 4.6288110 12.2824420 2.3479520 5.1036630
10.9388040 2.3398750 4.4062010 5.2019250 3.2616780 1.9950090
4.5721990 2.5604090 2.1620220 4.6624390 4.0220910 1.7783250
8.1411200 19.8756010 14.6660700 9.0678510 19.6400280 14.7096660
8.1261630 20.7028010 14.1846730 5.3274810 2.5400760 14.4302580
5.0459080 3.0434360 13.6663400 5.7094510 1.7422510 14.0644710
11.9290270 1.9554340 15.0083050 11.8155720 2.2748950 15.9034570
12.7460010 2.3566850 14.7120330
35.0011000 40.3579220 30.2376910 90.0000000 90.0000000 90.0000000
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