[AMBER] mmpbsa problem

From: Lidong Wang <wangld.unm.edu>
Date: Thu, 09 Sep 2010 10:43:24 -0600

Hi,

I am doing MM-PBSA in AMBER10.
I add one calcium inside the protein. The force field has
been modified by add atom name "KA" relagted to atom type
"C0". There is no warning or error on MD steps.
However, when I do mm-pbsa. The error appears in
binding_energy.log. It is the following,
=>> Calculating energy / entropy contributions
     Calc contrib for ./snapshot_com.crd.1
         Calc MM/GB/SAS
         Generate PDB
         Center PDB
         Calc PBSA
         Generate PQR
         No radius found for KA 6010 in residue CAL 390

Thanks,

Lidong

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Received on Thu Sep 09 2010 - 10:00:05 PDT
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