[gmx-users] zirconia

[pushyami atluri]

hello,
  i am trying to simulate zirconia using buckhingham potentials but i get nan values for energies and also in the confout file.i would like to know if anybody has succeeded in simulating metallic systems with buck potentials because i came across this mailing list which talks about a problem being there with t code regarding the exponential term in buck potentials.please help
 here is my top file
 please take some time to take a look in case i am goin wrong with t file
 ;topology file 
 [ defaults ] 
   2                              
 [ atomtypes ] 
 ;name        mass      charge   ptype            c6           c12 
    OX        15.99940     -2.0     A  21.95e+05  0.01490  2.691e-03
    ZR        91.22420      4.0     A  0.0000000  1.00000  0.0000000 
 [ nonbond_params ] 
   ; i    j func           a             b    c6 
    OX   OX    2    21.95e+05       0.01490       2.691e-03 
    ZR    OX    2    9.512e+04       0.03760       0.0000000
    ZR   ZR    2    0.0000000       1.00000       0.0000000 
 [ moleculetype ] 
  ZR 0 
  
 [ atoms ] 
 1        ZR     1        DP      ZR      1      4.0      91.22420 
  
 [ moleculetype ] 
  OX 0 
  
 [ atoms ] 
 1        OX      1       DP      OX      2      -2.0     15.99940 
  
 [ system ] 
 ZIRCONIA 
  
 [ molecules ] 
 ZR 2000 
 OX 4000 
  
 thanking you
 
 pushyami atluri
 
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