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/images/video
Data files and script for generating all figures and supporting figures
Jan 23, 2014
2 KB
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Data/images/video
iAMOEBA force field XML file for OpenMM simulation.
Mar 05, 2013
81 KB
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Data/images/video
Raw ForceBalance output file describing fit to reference data
Feb 18, 2014
11 KB
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Data/images/video
Experimental liquid thermodynamic properties.
Feb 18, 2014
1 KB
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Data/images/video
Monomer vibrational frequencies and multipole moments.
Feb 18, 2014
326 KB
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Data/images/video
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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Data/images/video
42,000 clusters of water molecules extracted from liquid AMOEBA simulations, with gradients from dual basis RI-MP2/heavy-aug-cc-pVTZ