AMBER Archive (2007)

Subject: AMBER: GBSA or PBSA: GPB or GGB are +ve or -ve?

From: Catein Catherine (askamber23_at_hotmail.com)
Date: Tue Sep 18 2007 - 02:46:06 CDT


Dear Sir/Madam,
 
I lookup the literature for PBSA and GBSA calculations, I noted that most of the examples show the sign of GGB or GPB (the polar contribution DGsolvation) are +ve. As a result, it can easily found the non-polar or van der waals interactions becomes dominant.
 
Could you please kindly correct me if I am wrong that GGB or GPB must be positive values in these type of calculation?
 
Best regards
 
Cat
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