New Interaction Parameters for Oxygen Compounds in the GROMOS Force Field: Improved Pure-Liquid and Solvation Properties for Alcohols, Ethers, Aldehydes, Ketones, Carboxylic Acids, and Esters
Author:
Affiliation:
1. Laboratory of Physical Chemistry, ETH Zürich, CH-8093 Zürich, Switzerland
2. INSERM UMR-S665, DSIMB, Paris, France
3. Université Paris-Diderot, UFR Sciences du Vivant, Paris, France
4. Institut National de Transfusion Sanguine, Paris, France
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/ct1006407
Reference95 articles.
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3. Simulating the Physical World
4. Molecular dynamics with coupling to an external bath
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