[AMBER] Error while running mm_pbsa.pl

From: Prashant Kumar <prashantkbio.gmail.com>
Date: Mon, 16 Apr 2012 17:30:14 +0200


I am running mmpbsa calculation using amber 11 for 60 sets of small
molecules dimers(bio-molecule). How ever I am not performing any MD
calculation rather just calculating electrostatics interaction between them
in gas phase. For most of them I have done calculation very well but for
some I am getting error "odd number of probe positions on torus! No data
for 0+2 PB PBCAV 0" and vertex atom mismatch atom: 4 vertex atom: 5 No
data for 0+1 PB PBCAV 0 for different 2 sets. I tried to search
in archive but couldn't find any solution. I will appreciate if some one
have some suggestion or solution. I have attached both set tar directory in


AMBER mailing list

Received on Mon Apr 16 2012 - 09:00:02 PDT
Custom Search