Hello,
I am trying to do mmpbsa analysis on calcite surface. I used antechamber to
parametrize the surface and as it couldn't recognize the calcium ion I used
xleap to create the library for calcium and I could create the prmtop for
the surface. and in the prmtop the calcium was recognised.
these are the parameter I used for calcium:
residue name: Ca2
atom name: Ca1 (as default in xleap)
atom type : C0
charge : +2
element: Ca
but when I was using this prmtop for mmpbsa it couldn't recognize the
calcium and it was treating it as carbon alpha. so giving me the error "
bad number of bond to C".
I was wondering if anyone has any suggestion?
Best regards,
--
Francesco Gentile
PhD Student, Biophysics
CCIS 3-215, Department of Physics
7-112, Li Ka Shing Centre for Health Research Innovation
University of Alberta, Edmonton, AB T6G 2E1
Canada
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Received on Wed Apr 29 2015 - 11:30:03 PDT
