Re: [AMBER] Constant PH simulations

From: Carlos Simmerling <carlos.simmerling.gmail.com>
Date: Mon, 20 Dec 2021 12:41:42 -0500

have you done the tutorials for constant pH MD?
https://ambermd.org/tutorials/advanced/tutorial18/index.htm

with an explicit solvent example at
http://jswails.wikidot.com/explicit-solvent-constant-ph-md


On Mon, Dec 20, 2021 at 12:38 PM Sruthi Sudhakar <
sruthisudhakarraji.gmail.com> wrote:

> Dear all,
>
> If I have to maintain a PH of 5.5 in my system for the MD studies with
> 100mM NaCl concentration (to mimic the experimental conditions), do I need
> to just add the solvph=<*pH*> Keyword in the script? If yes, should it be
> added in all stages including minimization and heating??
> Do we need to alter anything during the tleap complex generation step?
> Thank you in advance.
> Regards,
> Sruthi Sudhakar
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Received on Mon Dec 20 2021 - 10:00:02 PST