[gmx-users] Umbrella sampling along Radius of gyration

It is not clear to me how one would do this with MD. The only thing that I can think of doing in gromacs is to create a virtual particle that is placed at the center of the protein and then apply forces along the vector from this virtual atom to each of the Ca atoms. You would need to

Re: [gmx-users] Umbrella sampling along Radius of gyration

Hey Chris, It is actually not necessary to go to the code. You can do that by compiling a version of gromacs including the plumed path for free energy calculations. Amogst the several collective variables included there there is gyration radius. Regards Felipe Mensaje

[gmx-users] Umbrella sampling along Radius of gyration

Hi,   Is there any way in gromacs to use radius of gyration of a polymer as reaction coordinate for umbrella sampling ? Thanks Sanku-- gmx-users mailing listgmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at