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 $B"r(B/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 - 22:00:02 PDT
