Difference between revisions of "Hauptseminar Porous Media SS 2021/atomistic MD force fields"
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{{Seminartopic  {{Seminartopic  
number=2  number=2  
−  topic=  +  topic=Force fields for atomistic molecular dynamics 
−  speaker=  +  speaker= Michel Mom 
−  date=  +  date=20210514 
−  time=  +  time=15:30 
tutor=[[Henrik Jäger]]  tutor=[[Henrik Jäger]]  
handout=  handout=  
Line 11:  Line 11:  
== Contents ==  == Contents ==  
−  +  The study of the thermodynamic and dynamic properties of typical fluids often prohibits a treatment on first principles due to the required time and length scales. Therefore, an often reasonable approximation is to treat the system as classically behaving particles that obey Newton's equations of motion. This requires the definition of a potential energy function and corresponding parameter sets for all interactions. The entity of these information is referred to as a "force field".  
+  
+  In this seminar, the treatment of the different potential energy contributions and their underlying theories should be introduced. Furthermore, the approaches to obtain the parameters sets and the limitations of different force fields should be discussed in the context of obtaining physical quantities from computer simulations and comparison with experimental and abinitio data.  
+  
+  == Main points to be discussed ==  
+  
+  * Introduction to classical force fields  
+  * How to parametrize force fields  
+  * Input from abinitio calculations  
+  * Transferability of force fields  
+  * QM/MM  
+  * Performance and comparison to abinitio  
== Literature ==  == Literature ==  
−  +  <bibentry pdflink="yes">  
+  gonzalez11a  
+  jorgensen83a  
+  smit92a  
+  sedlmeier11a  
+  bakowies96a  
+  </bibentry> 
Latest revision as of 17:16, 15 February 2021
 Date
 20210514
 Time
 15:30
 Topic
 Force fields for atomistic molecular dynamics
 Speaker
 Michel Mom
 Tutor
 Henrik Jäger
Contents
The study of the thermodynamic and dynamic properties of typical fluids often prohibits a treatment on first principles due to the required time and length scales. Therefore, an often reasonable approximation is to treat the system as classically behaving particles that obey Newton's equations of motion. This requires the definition of a potential energy function and corresponding parameter sets for all interactions. The entity of these information is referred to as a "force field".
In this seminar, the treatment of the different potential energy contributions and their underlying theories should be introduced. Furthermore, the approaches to obtain the parameters sets and the limitations of different force fields should be discussed in the context of obtaining physical quantities from computer simulations and comparison with experimental and abinitio data.
Main points to be discussed
 Introduction to classical force fields
 How to parametrize force fields
 Input from abinitio calculations
 Transferability of force fields
 QM/MM
 Performance and comparison to abinitio
Literature

González, Miguel A..
"Force fields and molecular dynamics simulations".
JDN 12(169–200), 2011.
[PDF] (2 MB) [DOI] 
William L. Jorgensen and Jayaraman Chandrasekhar and Jeffry D. Madura and Roger W. Impey and Michael L. Klein.
"Comparison of simple potential functions for simulating liquid water".
The Journal of Chemical Physics 79(2)(926–935), 1983.
[PDF] (721 KB) [DOI] 
Smit, B.
"Phase diagrams of LennardJones fluids".
The Journal of Chemical Physics 96(11)(8639–8640), 1992.
[PDF] (221 KB) [DOI] 
Sedlmeier, Felix and Horinek, Dominik and Netz, Roland R..
"Spatial Correlations of Density and Structural Fluctuations in Liquid Water: A Comparative Simulation Study".
Journal of the American Chemical Society 133(5)(13911398), 2011.
[PDF] (2 MB) [DOI] 
Bakowies, Dirk and Thiel, Walter.
"Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches".
The Journal of Physical Chemistry 100(25)(1058010594), 1996.
[PDF] (549 KB) [DOI]