[gmx-users] steered MD simulation for calculating the PMF

lammps lammps lammp2forum at gmail.com
Tue Dec 22 10:15:23 CET 2009


I want to use the Steered molecular dynamics simulations to calculate the
PMF with Gromacs.

How could I write the pull code? Are there some examples?

And what files the GMX will create when running the SMD code? Then how to
obtain the PMF after full running? Is there any command for this?

Thanks in advance.

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