On Wed, Oct 04, 2023, Xiaoyu Wang via AMBER wrote:
>
>I am trying to set up a calculation on the evaporation free energy
>estimation. As I went through manual, I saw that AMBER implements the
>traditional soft-core potential for elec and vdw. But I did not find
>the section which describes the instruction to decouple elec and vdw
>separately. Can anyone guide me on this?
As Thomas indicated, I don't think there is any "instruction" that does a
decoupled vdW and electrostatic calculation. You probably have to run
several jobs and combine the results.
Maybe folks on the list that do this can provide an overview (or detailed
files) of how they approach this.
....dac
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Received on Wed Oct 04 2023 - 08:00:02 PDT
