One more point: when I tried xleap -s -f leaprc.FF99SB, it
worked...the only different warning message which I got for the FF99SB
is
** Warning: No sp2 improper torsion term for CA-CA-CA-CA
atoms are: C C30 C32 C29
I didnt get that message for forcefield10.
Thanks
On Wed, 10 Aug 2011 16:52:49 -0500
"Rajesh Raju" <rajesh.raju.mail.chem.tamu.edu> wrote:
> 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 - 16:30:03 PDT
