On 06/01/2025 16:21, Dulal Mondal wrote:
> Thank you for your reply. How I decrease the boost.
There are different approaches you can take. For example, decrease the factor used to compute the alphaD and alphaP values. BTW, these things are described in the manual, which you should definitely
read carefully before attempting a complex simulation.
Also, and I know I'm repeating myself here, are you *really really sure* you know how to avoid numerical problems when reweighing the results? And are you aware of how long it may take for the results
to converge on your system? Again, referring to my experience, in some cases I needed almost 200 µs of simulation to converge, and I had just a small 16-residue peptide (granted, it was a very special
one, but don't be surprised if it takes really long to converge).
Cheers,
Charo
--
Dr. Charo I. del Genio
Institute of Smart Agriculture for Safe and Functional Foods and Supplements
Trakia University
Stara Zagora 6000
Bulgaria
https://charodelgenio.weebly.com
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Received on Mon Jan 06 2025 - 07:00:02 PST
