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5:42 PM
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Q: Is it possible to model the Universe in an object oriented manner from the subatomic level upwards?

Cordyceps12While I'm certain this must have been tried before, I cant seem to find any examples of this concept being done myself. What I'm describing goes off of the idea that effectively you could model all "things" which are as objects. From their you can make objects which use other objects. An example ...

 
 
6 hours later…
11:15 PM
posted on September 17, 2021 by /u/Nerdy_SL

I'm new to com. chemistry and as a start I'm trying to relax an Acetone molecule. I was wondering what are the steps to follow. I change the NSW for ionic relaxation and used conjugated gradient method. Do I have to change Ecut and Kpoints too to optimize molecules or is it different from crystals. Sorry if it is a stupid question :) submitted by /u/Nerdy_SL [link]

 
11:57 PM
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Q: need clarifications about the practical use of partition function in molecular simulations

simulation_enginein the second chapter of Understanding Molecular Simulation, Frenkel and Smit derive an equation for the partition function and the thermal average of the generic observable A, stating that these equations "are the starting point of virtually all classical simulations of many-body systems". i und...

 

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