Wednesday, June 25, 2014

June 25, Summary

     Today I recorded what I did on CHARMM-GUI on LaTeX so that what I do could be a reference for others to use in the future.  I had to record everything, and I mean EVERYTHING, including any errors I made.  The LaTeX document that I made is sort of like a tutorial, or walkthrough for one of the many feature of CHARMM.  I described each step I did when using the free energy calculator for ligand binders because this interface is quick and efficient.  I learned that CHARMM biggest error is about 1~2 kcal off its calculations, but compared to other program where it would be off by 10 kcal, which makes CHARMM really useful.  Right Now I have to use every feature the ligand binder has to offer so that I would know everything about this interface that everybody wants to learn how to use.

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