AMBER: DFTB parameters for O-P

From: Carra, Claudio (JSC-SK)[USRA] <"Carra,>
Date: Tue, 6 May 2008 15:01:55 -0500

Dear All,
I've encountered this problem while I was running
a QM/MM calculation on a system containing ADP,
treated as QM, in particular using DFTB for the quantum part. 

----
[...]
QMMM: SINGLET STATE CALCULATION
QMMM: RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 87
 DFTB: Number of atom types =    6
 Parameter files:
     TYP (AT)  TYP (AT)     SK integral FILE
|  1  1  (O )   1  (O )     /home/ccarra/bin/amber10/dat/slko/O-O.skf
|  2  1  (O )   2  (P )     /home/ccarra/bin/amber10/dat/slko/O-P.skf
 ****************************************************
 *     !! A FILE NEEDED BY DFTB WAS NOT FOUND !!    *
 ****************************************************
  Missing file:
  /usr/bin/amber10/dat/slko/O-P.skf
[...]
-----
According to dftb.org people, they never coded the parameters for 
the O-P bond. Can I ask for some help?
sincerely
claudio
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Received on Wed May 07 2008 - 06:07:50 PDT
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