AMBER Archive (2009)
Subject: [AMBER] Enquiry about MM/GBSA output file.
From: Catein Catherine (askamber23_at_hotmail.com)
I am trying to study the interaction energy between residue 610 to the each of the residues (1-609) in the protein.
I heard I can use MM-GBSA to do the calculation, I tried but I am not sure if I have done it correctly.
I set the input file with following parameters:
After this I got files as listed at the end of this email.
I wonder if the DGtot in the COMPLEX section stands for the interaction energy between residue 610 and the each residue in the protein. If not, what does the value means, how can I found the interaction energy between residue 610 and each of hte residues in the protein?
I also noted that each title in the output files got two columns, e.g. there are two columns in SINT, what is the value in the second column under the same title means?
Best regards & thanks,
Output file is listed below.