Re: [gmx-users] how to use gromacs for steered molecular dynamics(SMD)
nilovdm at list.ru
Thu Oct 9 13:54:26 CEST 2008
See AFM pulling description in manual.
AFM means "Atomic force microscopy".
That`s what you neeed).
From: "huifang liu" <huifangliu1985 at gmail.com>
To: gmx-users at gromacs.org
Date: Thu, 9 Oct 2008 14:09:05 +0800
Subject: [gmx-users] how to use gromacs for steered molecular dynamics(SMD)
> Hi, gmx-users
> i want to use gromacs to pull a small ligand through a protein channel and
> study the interaction between the ligand and the protein during this
> process. However, i have not found out any useful information about steered
> molecular dynamics(SMD) using Gromacs software.
> What are the differences between SMD and general MD in using Gromacs and how
> to set up the related parameters?
> Thanks a lot.
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