Placing water with predicted .dx files only?

[johnnytam100]

Hi, I would like to use waterkit to perform explicit water placement with predicted .dx files (from other algorithms) without performing any MD simulations.
Can waterkit do that?

[rwxayheee]

Hi @johnnytam100
Not entirely sure if waterkit can do that (the dev team can tell you if it's supported or a future feature)
Outside of waterkit, MoFT is a utility tool in Amber to analyze volumetric (spatial density) data. The linked tutorial shows how to use it for water placements based on 3D-RISM density data. You can find the usage and technical details in a recent Amber manual

[rwxayheee]

Hi @johnnytam100
I would like to make a correction of my previous reply that waterkit is able to identify discrete hydration sites. The usage is explained in README
Let us know if you have any further questions :>