Hi all,
Is there any way to specify a mask while using the scale function in PARMED? I am looking to scale all the non-bonded interactions (electrostatic and van der Waal) between my solute atoms, but not any solvent interactions. Scale seems the simplest way to do this, but it scales every term under the flag. The change function seems like a solution, but I would like to anneal the degree of scaling as the simulation progresses and calculating the desired values ahead of time sounds very tedious. Are there any other functions that may prove useful that I missed?
Thank you,
Baily Ford
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Received on Mon May 13 2024 - 10:00:02 PDT
