Free energy and concentration of crystalline vacancies by molecular simulation

2018 ◽  
Vol 116 (21-22) ◽  
pp. 3027-3041 ◽  
Author(s):  
Apoorva Purohit ◽  
Andrew J. Schultz ◽  
Sabry G. Moustafa ◽  
Jeffrey R. Errington ◽  
David A. Kofke
Keyword(s):  
Free Energy ◽  
Molecular Simulation

scholarly journals Reproducibility of Free Energy Calculations across Different Molecular Simulation Software Packages

2018 ◽  
Vol 14 (11) ◽  
pp. 5567-5582 ◽  
Author(s):  
Hannes H. Loeffler ◽  
Stefano Bosisio ◽  
Guilherme Duarte Ramos Matos ◽  
Donghyuk Suh ◽  
Benoit Roux ◽  
...  
Keyword(s):  
Free Energy ◽  
Molecular Simulation ◽  
Simulation Software ◽  
Free Energy Calculations ◽  
Energy Calculations ◽  
Software Packages
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