AMBER Archive (2006)

Subject: AMBER: Could mm_pbsa decompose energy only for the receptor ?

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Dear Amber users:
I am a beginner of using mm_pbsa, so apologize in advance for might
proposing some silly stuff.

My question is that could mm_pbsa decompose energy only for the receptor ?
Because I want to set the GB calculation of only a protein, then try to
evaluate the different kinds of energy contributions by each residue.
Based on the suggestions from a previous archive, the only changed part is
in @DECOMP part.
And I set that in this way.
DCTYPE 2
#
COMREC 0
COMLIG 0
COMPRI 0
RECRES 112-180
RECPRI 112-180
RECMAP 0
LIGRES 0
LIGPRI 0
LIGMAP 0

However, the error message is " Missing values for BGAS".
So, could anyone know what's going on? Thanks...

Best wishes.

backy

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• Next message: Abhilash: "AMBER: how to do a molecular dynamic study on a trimer"
• Previous message: Shawn yy: "AMBER: ptraj quasiharmonic analysis question"
• In reply to: Carlos Simmerling: "Re: AMBER: Energy differecnes as using igb=1 and igb=0"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ]