Hello all,
I have some micro second long simulation with explicit solvent of a
receptor ligand system in free and complexed forms separately. Now I want
to calculate solvation entropy for this interaction using GIST. If
trajectory frames are saved at 5 or 10ps, is it technically right to
perform GIST on this data.
I am a bit unsure about it, because most of reported GIST work (Nguyen CN
<
https://www.ncbi.nlm.nih.gov/pubmed/?term=Nguyen%20CN%5BAuthor%5D&cauthor=true&cauthor_uid=22852591>)
they
have used coordinates saved at 1 or 2ps. I consider millions of frames may
be required for convergence but is there any limitation about coordinate
saving frequency?
Thank you,
-Shailesh Kumar Pandey
SCIS, JNU, New Delhi
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Received on Tue Sep 26 2017 - 01:00:03 PDT
