[gmx-users] Error of atomtype not found

s lal badshah shahbiochemist at yahoo.com
Tue Mar 11 07:11:19 CET 2008


Dear Gromacs Users,
The file which I used for ions.itp is, now I change oplsa_405 by Na but it give again the error 
Fatal error:
Atomtype 'Na' not found!
Please guide me.



[moleculetype]
; Name              nrexcl
  sodium             1

[ atoms ]
;   nr        type    resnr   residue   atom   cgnr   charge   mass   typeB
chargeB       massB
     1          NA      1       NA       NA      1       1    35.453   ;
qtot 1
     2          NA      2       NA       NA      2       1    35.453   ;
qtot 2    
     2          NA      3       NA       NA      3       1    35.453   ;
qtot 2
     2          NA      4       NA       NA      4       1    35.453   ;
qtot 2   
     2          NA      5       NA       NA      5       1    35.453   ;

Regards,




SYED LAL BADSHAH 
M.Phil Scholar 
NCE in Physical Chemistry, 
University of Peshawar. 
NWFP,Pakistan. 
Cell # 03349060632.
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