Hi,
I have loaded a PDB file which contains flourinated pyrene rings.
Using xleap I loaded the molecule after creating the mol2 files.
I have set the atom types with the following commands
set RFF.1.F1 type F
set RFF.1.F2 type F
etc..
When i checked unit, it showing the message that : "For atom: .R<AFF
1>.A<F1 33> Could not find type: F"
I looked into the $AMBERHOME/dat/leap/parm10.dat. I could see the F
atom type in that...
I did the same thing for pyrene (no F) it does not give any problem
i wonder why the xleap coould not recognize the atom type 'F' ..I
could even see the atom type and parameters for F in the leap.log
file..
Any idea..Pls help me..Thanks
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Received on Wed Aug 10 2011 - 15:00:02 PDT
