[gmx-users] How to add buck.ham potential to a pair of specified non-bonded atoms.

[Yongqiang Wang]

Dear All,

 

I try to simulate a chemical bond with a buck.ham form non-bonded potential,
that fits very well.

But when I add 

[ nonbond_params ]

S   Au    2  -2.94788  10.8691    0.337956E-04

 

and grompp give me a fital error:

 

 

ERROR 2 [file "gold.itp", line 22]:

  Trying to add Buck.ham (SR) while the default nonbond type is LJ (SR)

 

What should I do to avoid this fatal error? 

 

LJ potential can not fit the chemical bond well. So I don't want to use LJ
form for this special bond fitting.

 

Thank you so much.

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