Dear user,
I am trying to calculate solvent entropy (for water) by using GIST present around the ligand molecule. I have tried tutorial given by AMBER(
http://ambermd.org/tutorials/advanced/tutorial25/). I got many output file in .dx format. I have also got these two entropy output file = gist-dTSorient-dens.dx, gist-dTStrans-dens.dx. I am unable to understand these two file to interpret the convergence of entropy data. I am able to visualise these .dx format file by using vmd.
Can someone tell me how to calculate the convergence of entropy from output of GIST entropy data.
I have attached output file I got.
I have also attached a paper where convergence of entropy was plotted against time.
Any help from you would be highly appreciated.
Thank you in advance.
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Received on Sun Oct 15 2023 - 08:30:04 PDT
