Short‐range and long‐range interactions in Monte Carlo free energy calculations on polypeptide chains

1989 ◽  
Vol 90 (9) ◽  
pp. 5128-5134 ◽  
Author(s):  
Samuël Premilat
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Long Range ◽  
Short Range ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Long Range Interactions ◽  
Polypeptide Chains

Monte Carlo methods for the study of cation ordering in minerals

2001 ◽  
Vol 65 (2) ◽  
pp. 221-248 ◽  
Author(s):  
M. C. Warren ◽  
M. T. Dove ◽  
E. R. Myers ◽  
A. Bosenick ◽  
E. J. Palin ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Long Range ◽  
Monte Carlo Methods ◽  
Disordered Systems ◽  
Short Range ◽  
Short Range Order ◽  
Parallel Computers ◽  
Cation Ordering

AbstractThis paper reviews recent applications of Monte Carlo methods for the study of cation ordering in minerals. We describe the program Ossia99, designed for the simulation of complex ordering processes and for use on parallel computers. A number of applications for the study of long-range and short-range order are described, including the use of the Monte Carlo methods to compute quantities measured in an NMR experiment. The method of thermodynamic integration for the determination of the free energy is described in some detail, and several applications of the method to determine the thermodynamics of disordered systems are outlined.

Monte Carlo free energy calculations using electronic structure methods

2008 ◽  
Vol 128 (15) ◽  
pp. 154110 ◽  
Author(s):  
Daniel R. Matusek ◽  
Sébastien Osborne ◽  
Alain St-Amant
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Electronic Structure ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Electronic Structure Methods
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