Hello,
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
attachment.
Best
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 16 2012 - 09:00:02 PDT
