Dear user and expert, I'd like ask you a suggestion about a problem that I will try present you schematically. I have got a structure "s" and I have generated the topolgy file itp for it.A number of separate "s" in turn generate a complex structure A, that is characterized by a cylindrical shape. Now, I constructed a system with two cylindrical structures, A and B (in total made by 64 "s" structures), and I'd like make an Umbrella Sampling calculation in order to study the PMF varying the distance between A and B.
My problem is that I'd like fix the orientation of the axis of each structure A and B long the z axis, during the dynamics. So I need to put a force into the system or a constrain, such that when the axis of A or B rotates respect to z axis, the force puts back the axis of the structure in the z direction. It this possible? If it is so, could you tell me how to do that? Than you very much, Anna -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
