Hello:
I'm doing energy decomposition with a system that is form by one protein + Ligand (small compound)
but I also included a water molecule which is important in the simulation.
For the mapping of these residues I did as follows:
DCTYPE 2
#
COMREC 1-205 213-213
COMLIG 206-206
COMPRI 1-207
RECRES 1-206
RECPRI 1-206
RECMAP 1-205 213-213
LIGRES 1-1
LIGPRI 1-1
LIGMAP 206-206
the description is
Receptor has amber residue number 1-205, the water is 213 and the lingand has amber
residue number 206 in the original MD simulation trajectories
the energy calculation seems to be ok, but while calculating the statistics I got this error:
Processing GB BGBTOT
Doing 1 GB BGBSOL
Doing 1 MM BGAS
Doing 1 GB BGBSOL
Doing 1 MM BGAS
Doing 1 GB BGBSOL
Doing 1 MM BGAS
=>> Calc delta from raw data
0 MM BGAS 0
Error while mapping for 206: -1 -1
Is there something wrong with my definition of the residues and the mapping?
I have done this before excluding this water and it was ok.
Any tips? thank u in advance.
Liane
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Received on Tue Oct 26 2010 - 03:00:03 PDT
