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

huifang liu huifangliu1985 at gmail.com
Thu Oct 9 08:09:05 CEST 2008

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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20081009/c0dc71c9/attachment.html>

More information about the gromacs.org_gmx-users mailing list