Hi Amber users and developers,
I wonder if anyone could clarify for me some of the parameters in the
mm_pbsa input file.
we are trying to compute and decompose the absolute free energy of a DNA
duplex. We wonder how we would specify the following parameters in the
.DECOMP section of the input file:
COMREC
COMLIG
COMPRI
RECRES
RECPRI
RECMAP
LIGRES
LIGPRI
LIGMAP
Note that there is no ligand/receptor/complex in the structure of
interest. However, the mm_pbsa requires that these paramemters be
specified.
Thanks in advance for any input or suggestions,
Lihua Wang
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Received on Mon Mar 14 2011 - 16:30:02 PDT
