Re: [AMBER] Perturbing charges

From: David A Case <>
Date: Thu, 17 Sep 2020 22:12:15 -0400

On Thu, Sep 17, 2020, Delwakkada Liyanage, Senal Dinuka wrote:
>I'm trying to derive parameters for a TI state where the ligand is
>supposed to disappear from solvent. I have gone through both the TI
>tutorials A9 and older Amber9 tutorial for toluene disappearance. Given
>that I'm dealing with a fairly large ligand with 90 atoms, I like to
>know if there is any straightforward approach to change charges in xleap
>rather than one by one.

Check out the 'crgmask' paramter (Chap 23), which allows you to easily
set certain charges to zero.

>Also does a amber OFF file holds all the information in a prepi or frcmod file?

An OFF file has the same info as prepi. It does *not* contain force
field paramters that would be in a frcmod file.


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Received on Thu Sep 17 2020 - 19:30:02 PDT
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