Hi Dave,
"David A. Case" <case.biomaps.rutgers.edu> wrote:
Just a extra note here: cutcap, xcap, etc. *are* in the &cntrl namelist
for sander, but not for pbsa. I don't know which program mm_pbsa is
calling with this input.
Bottom line: the original error may have a very different origin than
the one I suggested.
...dac
Thanks for reminding me about using sander in MMPBSA v10.
I have MMPBSA versions 8 through 10 installed on my computer and I sometimes forget what version goes with what.
So, Musa may want to retry the previous pbsa.in using SANDER v10 as follows:
sander -O -i pbsa.in -o pbsa.out -p prmtop -c snapshot1.x
I wonder now how pbsa.out will come out.
cheers,
jenk
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Received on Mon Jan 26 2009 - 01:14:43 PST
