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Optimizing Lennard-Jones parameters by coupling single molecule and ensemble target data
by
Strickstrock, Robin
,
Hülsmann, Marco
,
Reith, Dirk
,
Kirschner, Karl N.
Published in
Computer physics communications
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Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization
by
Müller, Max
,
Hagg, Alexander
,
Strickstrock, Robin
,
Hülsmann, Marco
,
Asteroth, Alexander
,
Kirschner, Karl N.
,
Reith, Dirk
Published in
Journal of chemical information and modeling
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Computer Physics Communications
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