Software:forcebalance: Difference between revisions
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Created page with "= <span style="font-size:large">'''Background'''</span> == <span style="font-size:medium">ForceBalance is an automatic force field parametrization tool developed by Lee-Ping Wang et al. It allows one to use both quantum chemical data and experimental observables of the liquid phase. It has been applied to parameterize a bunch of water models and organic molecules. The following examples are some of them.</span> <code><span style="font-size:small;">'''<cite>J. Phys..." |
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= <span style="font-size:large">'''Background'''</span> | = <span style="font-size:large">'''Background'''</span> = | ||
<span style="font-size:medium">ForceBalance is an automatic force field parametrization tool developed by Lee-Ping Wang et al. It allows one to use both quantum chemical data and experimental observables of the liquid phase. It has been applied to parameterize a bunch of water models and organic molecules. The following examples are some of them.</span> | <span style="font-size:medium">ForceBalance is an automatic force field parametrization tool developed by Lee-Ping Wang et al. It allows one to use both quantum chemical data and experimental observables of the liquid phase. It has been applied to parameterize a bunch of water models and organic molecules. The following examples are some of them.</span> | ||
Revision as of 20:24, 16 November 2023
Background
ForceBalance is an automatic force field parametrization tool developed by Lee-Ping Wang et al. It allows one to use both quantum chemical data and experimental observables of the liquid phase. It has been applied to parameterize a bunch of water models and organic molecules. The following examples are some of them.
J. Phys. Chem. Lett., 2014, 5 (11), pp 1885–1891 (ForceBalance paper, TIP3P and TIP4P water as examples)
J. Phys. Chem. B, 2013, 117 (34), pp 9956–9972 (iAMOEBA paper)
J. Phys. Chem. B, 2015, 119 (29), pp 9423–9437 (AMOEBA14 paper)
Here, a brief tutorial on how to install, set up, parallelize and run FB is provided below.