[gmx-users] lambda dependence of nonbonded parameters

[David Mobley]

Paolo,

> can anybody tell me what happens to lennard jones parameters and coulomb
> charges varying the lambda parameter?
>
> I know from the manual how the interaction is rescaled but what i'm
> concerned in is now how C6 C12 and charge vary with lambda.
> What happens then to the interaction between two atoms when only one
> has B parameters specified in the topology file? is it rescaled the same
> way it is when both atoms has lambda dependent parameters?

If you only specify B parameters for one of the atoms, the (current)
behavior, if I remember correctly, is to assume the B parameters for
the other atom remain the same as the A parameters.

David


> thanks
>
> Paolo
>
>
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