Am Thursday, 9. October 2008 schrieb huifang liu:
> 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?
You're probably interested in pulling. For 3.3.3, setup is described in
chapter 6.
Best
Martin
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