[AMBER] mmgbsa question

From: MYRIAN TORRES RICO <myriam.torres.iiq.csic.es>
Date: Tue, 16 Jun 2020 11:16:37 +0200

Hi everyone,

I have a question about the several methods in MMGBSA calculations. I
have carried out MD of 125ns in complexes carbohydrate-protein, and
next I launched over my outputs mdcrd.files MMPBSA and MMGBSA
calculations. I have read that depending the raddi bond (mbondi,
mbondi2...) the igb is different. I have used GB-OBC2 (igb=5) and I
think that it corresponding to mbondi2, but...what does it depend on
that you use igb=1, 2 or whatever?

Thanks in advance,


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Received on Tue Jun 16 2020 - 02:30:03 PDT
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