Hallo! I have got a question on the afm pulling option. I am trying to pull a single atom into the direction of the center of mass of a protein in my simulation cell. Everything works fine with a cubic box. When I use a truncated dodecahedral box, at time step 1 the atom is suddenly located at a comlete different position as in step 0 and the pulling direction is therefore wrong as well. Nevertheless, the force is 0 at step 0, so I expect the spring constant to be in the right position and my afm_init is okay. Has anyone any experience with pulling in dodecahedral boxes and can help me, please?
Thanx, Mareike _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
