Re: AMBER: Scale LJ parameters

From: David A. Case <>
Date: Thu, 17 Apr 2008 17:54:43 -0700

On Thu, Apr 17, 2008, 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
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