[gmx-users] how to use gromacs for steered molecular dynamics(SMD)

[huifang liu]

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.

Dove.
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