Hi,
You can try parmed. It has some functions that can change the specific properties.
Best,
Lin
> On May 18, 2021, at 4:43 PM, Smith, Richard <dicksmit.umich.edu> wrote:
>
> Hi,
>
> I am trying to change the weight on the vdW terms (RSTAR and VDW) for a particular set of residues to try and keep them apart in the simulation. However, I can't find in the manual how to define these residues. The weight namelist I am using is below, but it appiies it to the whole system. Is there a mask that will allow me to identify these residues?
>
> &wt
> type = 'RSTAR',
> value1 = 2.0, value2 = 2.0,
> /
> &wt
> type = 'VDW',
> value1 = 0.5, value2 = 0.5,
> /
> &wt
> type = 'END'
> /
>
> Thank you,
> Richard Smith
> Assistant Research Scientist
> Heather Carlson's Lab
> University of Michigan
>
>
>
>
>
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Received on Wed May 19 2021 - 15:30:02 PDT
