Hello,
I am trying to run a pH constant simulation with explicit solvent.
In the manual, under the section 26.3.1. Running at constant pH in implicit solvent, it is mentioned:
“Constant pH MD techniques employ a reference (model) compound to compute relative free energy differences between the various protonation states through a thermodynamic cycle … In order to obtain sensible results, you must run your simulations with the same potential energy function for your system that was used to derive these reference energies. The reference energies were derived using the following parameters:
cut=30.0, ….”
My question is, does this also apply to constant pH in explicit solvent?
The reason I am asking is that I tried using a cutoff of 30, but the simulation is pretty slow (takes over a month to run a complex with around 5500 atoms).
I was wondering if it is ok to set it to a smaller value?
Thank you!
Best,
Zoey
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Received on Thu Jul 20 2023 - 10:30:02 PDT
