AMBER Archive (2006)

Subject: AMBER: questions on mm_pbsa_statitistics.pl

From: Yongmei Pan (ypan2_at_uky.edu)
Date: Tue Oct 17 2006 - 17:57:59 CDT

Dear all:

I have a question on the usage of mm_pbsa_statistics.pl. I found the binding free energy from using this exe (use the file *statistics.in as input file. it includes *_com.all.out, *_rec.all.out and *lig_all.out, which are all output files from using mm_pbsa.pl) is about 0.5-1kcal/mol different from the data derived directly from mm_pbsa.pl. The difference reside in PBSUR item, all the other ones are same. Anyone knows why are they different? thanks!

my command is: mm_pbsa_statistics.pl 1 0 *statistics.in *.out

Yongmei pan
College of pharmacy, University of Kentucky

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