[gmx-users] Modifying Lennard-Jones cross term
Mark.Abraham at anu.edu.au
Thu Jul 5 02:58:56 CEST 2012
On 4/07/2012 6:45 PM, Hyungjun Kim wrote:
> Dear GMX users,
> This is Hyungjun Kim.
> I try to modify the len=ard jones parameter explicitly.
> I knew that gromacs provide the com=ination rule such as
> sigma_12=(sigma_1 + sigma_2 ) /2 like.
> I fin= that some specific interaction is quite important, so I want to
> give expl=cit sigma_12 value for some combination.
> Could you give me any advi=e?
You can do this, but you will need to have read the parts of chapters 4
and 5 relevant to VDW non-bonded interactions.
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