A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations.
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Treating electrostatics with Wolf summation in combined quantum mechanical and molecular mechanical simulationsLICHEM: A QM/MM program for simulations with multipolar and polarizable force fields.Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics SimulationLong-range electrostatic corrections in multipolar/polarizable QM/MM simulations.Quantum mechanical force fields for condensed phase molecular simulations.TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.
P2860
A new smoothing function to introduce long-range electrostatic effects in QM/MM calculations.
description
2015 nî lūn-bûn
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2015年の論文
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2015年論文
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2015年論文
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2015年論文
@zh-hk
2015年論文
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2015年論文
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2015年论文
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2015年论文
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2015年论文
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name
A new smoothing function to in ...... effects in QM/MM calculations.
@ast
A new smoothing function to in ...... effects in QM/MM calculations.
@en
type
label
A new smoothing function to in ...... effects in QM/MM calculations.
@ast
A new smoothing function to in ...... effects in QM/MM calculations.
@en
prefLabel
A new smoothing function to in ...... effects in QM/MM calculations.
@ast
A new smoothing function to in ...... effects in QM/MM calculations.
@en
P2860
P356
P1476
A new smoothing function to in ...... effects in QM/MM calculations.
@en
P2093
Robert E Duke
P2860
P304
P356
10.1063/1.4926652
P407
P577
2015-07-01T00:00:00Z