normal PME parameters: Based on "New" methodology

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1 month 2 weeks ago #9184 by peter
Hello everyone,

I could not find the general parameters for a PME simulation among the Example scripts . For my simulation, I would like to use polarizable water along with the PME electrostatics. However, I am not sure regarding the electrostatics parameters that I should use.

Based on this recent paper , I am considering the following electrostatics options. Could someone please let me know if they seem fine to start with?

coulombtype                = PME 
coulomb-modifier           = Potential-shift-verlet
rcoulomb                   = 1.1
epsilon-r                  = 2.5 ; with polarizable water

Thank you for reading my post!

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1 month 6 days ago #9207 by riccardo
Replied by riccardo on topic PME parameters: Based on "New" methodology
Those parameters look good to me. Plus, those authors in that paper seem like trustworthy people ;-)

It's would be probably a good idea to include a PME mdp among the default mdps, will try to remember to propose that...

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1 month 5 days ago #9211 by peter
Replied by peter on topic PME parameters: Based on "New" methodology
Thank you very much!
Although it seems the "coulomb-modifier" term is not necessary with PME.

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