[gmx-users] how to use gromacs for steered molecular dynamics(SMD)
martin.hoefling at gmx.de
Thu Oct 9 10:12:45 CEST 2008
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
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