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iAMOEBA
iAMOEBA force field
iAMOEBA
Mar 05, 2013

The iAMOEBA parameters corresponding to the publication in Wang and coworkers, J. Phys. Chem. B 2013, 116, 9956.Notes  View License

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Feb 18, 2014
4 KB
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Data/images/video
iAMOEBA Release 1 Parameter File, TINKER format

Nov 12, 2014
5 KB
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Source code
Python script for calculating the quantum correction for heat capacity.

May 20, 2015
824 KB
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Data files and script for generating all figures and supporting figures

Jan 23, 2014
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iAMOEBA force field XML file for OpenMM simulation.

Mar 05, 2013
81 KB
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Raw ForceBalance output file describing fit to reference data

Feb 18, 2014
11 KB
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Experimental liquid thermodynamic properties.

Feb 18, 2014
1 KB
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Monomer vibrational frequencies and multipole moments.

Feb 18, 2014
326 KB
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QM calculations on gas phase energy-minimized clusters (several from the existing literature, mainly Xantheas et al.)

Jun 27, 2013
39 MB
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42,000 clusters of water molecules extracted from liquid AMOEBA simulations, with gradients from dual basis RI-MP2/heavy-aug-cc-pVTZ


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