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tsoc
openmm
Commits
09efc337
Commit
09efc337
authored
Jul 25, 2013
by
peastman
Browse files
Added SWM4-NDP water model
parent
843076ac
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wrappers/python/simtk/openmm/app/data/swm4ndp.xml
wrappers/python/simtk/openmm/app/data/swm4ndp.xml
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wrappers/python/simtk/openmm/app/data/swm4ndp.xml
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09efc337
<ForceField>
<AtomTypes>
<Type
name=
"swm4ndp-O"
class=
"OW"
element=
"O"
mass=
"15.59943"
/>
<Type
name=
"swm4ndp-H"
class=
"HW"
element=
"H"
mass=
"1.007947"
/>
<Type
name=
"swm4ndp-M"
class=
"MW"
mass=
"0"
/>
<Type
name=
"swm4ndp-OD"
class=
"OWD"
mass=
"0.4"
/>
</AtomTypes>
<Residues>
<Residue
name=
"HOH"
>
<Atom
name=
"O"
type=
"swm4ndp-O"
/>
<Atom
name=
"H1"
type=
"swm4ndp-H"
/>
<Atom
name=
"H2"
type=
"swm4ndp-H"
/>
<Atom
name=
"M"
type=
"swm4ndp-M"
/>
<Atom
name=
"OD"
type=
"swm4ndp-OD"
/>
<VirtualSite
type=
"average3"
index=
"3"
atom1=
"0"
atom2=
"1"
atom3=
"2"
weight1=
"0.786646558"
weight2=
"0.106676721"
weight3=
"0.106676721"
/>
<Bond
from=
"0"
to=
"1"
/>
<Bond
from=
"0"
to=
"2"
/>
</Residue>
</Residues>
<HarmonicBondForce>
<Bond
class1=
"OW"
class2=
"HW"
length=
"0.09572"
k=
"462750.4"
/>
</HarmonicBondForce>
<HarmonicAngleForce>
<Angle
class1=
"HW"
class2=
"OW"
class3=
"HW"
angle=
"1.82421813418"
k=
"836.8"
/>
</HarmonicAngleForce>
<NonbondedForce
coulomb14scale=
"0.833333"
lj14scale=
"0.5"
>
<Atom
type=
"swm4ndp-O"
charge=
"1.71636"
sigma=
"0.318395"
epsilon=
"0.882573"
/>
<Atom
type=
"swm4ndp-H"
charge=
"0.55733"
sigma=
"1"
epsilon=
"0"
/>
<Atom
type=
"swm4ndp-M"
charge=
"-1.11466"
sigma=
"1"
epsilon=
"0"
/>
<Atom
type=
"swm4ndp-OD"
charge=
"-1.71636"
sigma=
"1"
epsilon=
"0"
/>
</NonbondedForce>
<DrudeForce>
<Particle
type1=
"swm4ndp-OD"
type2=
"swm4ndp-O"
charge=
"-1.71636"
polarizability=
"7.040850e-6"
thole=
"1.3"
/>
</DrudeForce>
</ForceField>
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