Hi Noureen,
Have you considered using the watershell or closest commands for your analysis? These might be helpful for your needs:
1) Watershell: Calculates the number of water molecules in the first and second solvation shells based on distance criteria. (https://amberhub.chpc.utah.edu/watershell/)
2) Closestwaters: Retains only the specified number of solvent molecules closest to the solute. (https://amberhub.chpc.utah.edu/closest-closestwaters/)
Hope this helps!
Best Regards,
Hocine El Khaoudi Enyoury
El 22 dic 2024, 1:33 +0100, Hocine El Khaoudi Enyoury <elkhaoud.uni-marburg.de>, escribió:
>
> Hi Noureen,
>
> Have you considered using the watershell or closest commands for your analysis? These might be helpful for your needs:
> 1) Watershell: Calculates the number of water molecules in the first and second solvation shells based on distance criteria. (https://amberhub.chpc.utah.edu/watershell/)
> 2) Closestwaters: Retains only the specified number of solvent molecules closest to the solute. (https://amberhub.chpc.utah.edu/closest-closestwaters/)
>
> Hope this helps!
>
> Best Regards,
>
> Hocine El Khaoudi Enyoury
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Received on Sun Dec 22 2024 - 13:00:02 PST
