I have previously used normal modes calculation in MMPBSA/GBSA methods in AMBER. I am aware of the tool called CENCALC, which is more simpler approach for conformational entropy calculation. However both the methods are computationally expensive and might give segmentation faults for complex system with more than 5000 atoms. Is there any alternate way for calculating entropies of such bigger systems such as protein-DNA complex?
Any feedback is appreciated.
There are good ways to get modes of vibration for solids, and one can express the heat capacity and entropy accurately as a sum of the contributions of hundreds of such normal modes. I have done this for MgO and know in general how to approach any crystalline solid.
Reed Howald
I can obtain entropy only for probability models. Not necessarily the distribution (or density) has to be know, For instance whenever a lot of (integer) moments are known.
My question is more related to entropy calculations for protein+DNA complex.
Entropy: A concept that is not a physical quantity
https://www.researchgate.net/publication/230554936_Entropy_A_concept_that_is_not_a_physical_quantity
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