On Thu, Apr 17, 2008, fatima.chami.durham.ac.uk wrote:
>
> For my calculation of free energy using TI ..I need to scale the VDW
> interaction on the solute .. can I do this via Leap.
No: you would have to edit the prmtop file by hand.
Amber10 contains a "softcore" option which greatly simplifies making atoms
appear and disappear in TI. You might consider getting that.
...good luck...dac
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Received on Fri Apr 18 2008 - 21:20:11 PDT
