On Tue, Mar 21, 2023, Souvik Dey via AMBER wrote:
>
>I am trying to implement the Swarms-of-Trajectories String Method to
>identify the minimum free energy path between two states of a protein.
>However, I am not very sure of how to implement them in pmemd.
>
>Could someone please share the input files necessary to run this method?
I'll assume you've already read Section 25.4.6 in the Manual:
"Swarms-of-Trajectories String Method", and the following section
"Implementation in PMEMD". Also look at Tutorial 7.12, which presents the
NFE free-energy approach. You may need to do some experimentation.
....dac
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Received on Wed Mar 22 2023 - 08:30:03 PDT
