Thanks Rabindranath.
I saw these tutorials. These are basically for constant pulling velocity
SMD simulations where the force varies with time, but I need constant force
SMD simulation where the applied force remains constant throughout the SMD
simulation.
On Fri, Oct 30, 2020 at 10:25 AM MR. RABINDRANATH PAUL <rabi1993.iitg.ac.in>
wrote:
> Follow this two links....
>
>
> https://ambermd.org/tutorials/advanced/tutorial26/section2.html
> http://ambermd.org/tutorials/advanced/tutorial10/index.html
>
> AMBER Advanced Tutorial 26 ASMD: Introduction<
> https://ambermd.org/tutorials/advanced/tutorial26/section2.html>
> 100 Å/ns velocity ASMD Simulation. At this pulling speed, each stage
> should be 40ps (nstlim=20000, dt=.002) in duration in order to match the
> length of the pull, etc.Each simulation is run with respect to the NVT
> ensemble (ntb=1).The temperature is maintained using Langevin dynamics
> (ntt=3, gamma_ln=5.0).Always remember to set ig=-1 in order to prevent
> synchronization!
> ambermd.org
>
>
> Rabindranath Paul,
>
> Senior Research Fellow,
>
> Department of Chemistry,
>
> Indian Institute of Technology Guwahati.
>
> ________________________________
> From: Vishal Singh <vishal.chemistry5.gmail.com>
> Sent: Friday, October 30, 2020 9:35 AM
> To: amber.ambermd.org <amber.ambermd.org>
> Subject: [AMBER] Constant Force SMD simulation
>
> Dear AMBER users,
>
> Is it possible to perform a constant force Steered Molecular Dynamics (SMD)
> simulation in AMBER?
> What is the parameter file for that?
>
> Thanks.
>
> VISHAL SINGH
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Received on Thu Oct 29 2020 - 22:30:02 PDT
