[gmx-users] Re: Simualtion blows up with Verlet cutoff scheme

[Bu]

The attachment was not sent. This is the topology:


[ defaults ]
; nbfunc        comb-rule       gen-pairs       fudgeLJ fudgeQQ
2               1               no              1.0     1.0

[ atomtypes ]
;type  at.num    mass        charge       ptype            A            B        
C
   Oc    8      15.99940      -2.000       A   0.000000000   0.000000000  
0.000000000
   NA   11      22.99000       1.000       A   0.000000000   0.000000000  
0.000000000
   AL   13      26.98000       3.000       A   0.000000000   0.000000000  
0.000000000


[ nonbond_params ]
; i   j    func       A (kJ/mol)   B (nm-1)     C (kJ/mol*nm6)
   Oc   Oc    2 921238.1335   45.62043796   0.002798075
   NA   Oc    2 57495.71256   26.69172130   0.000000000
   AL   Oc    2 73946.9875    29.42362069   0.000000000
   NA   NA    2 0.000000000   0.000000000   0.000000000
   NA   AL    2 0.000000000   0.000000000   0.000000000

[ moleculetype ]
; NAme                nrexcl
AL                      0

[ atoms ]
; nr  type resnr residu atom cgnr charge
     1         AL      1  UNK      AL      1    

[ moleculetype ]
; Name            nrexcl
Na                0

[ atoms ]
;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB   
chargeB      massB
     1         NA      1  UNK      NA      2

[ moleculetype ]
; Name            nrexcl
Oc                 0

[ atoms ]
;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB   
chargeB      massB
     1         Oc      1  UNK      Oc      3


[ system ]
6x7x1

[ molecules ]
; Compound     #mols
AL             1386
NA             126
Oc            2142




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