[gmx-users] Modifying Lennard-Jones cross term

Mark Abraham 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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