Hi, I'm using the pull code to maintain the initial structure of a protein that otherwise deforms. Using pull=umbrella does what I expect it to, but pull=constraint produces zero forces. I'm using version 4.5.5 with the MARTINI force field.
The pull=umbrella mdp contains the following, and gives the following pullf output: For such runs, the group COM:s stay within 0.1 nm of their initial positions, throughout a long trajectory. The pull=constraint mdp starts with and produces the pullf output For these runs, the group COM:s move around freely. I guess I'm doing something wrong but can't work out what. I've tried specifying k:s for the contraint runs, and tried removing all other constraints in the molecule. I've tried to comply with the manual's instructions but to no avail. Any ideas? Cheers, Alexander Björling, PhD candidate, University of Gothenburg, Sweden -- View this message in context: http://gromacs.5086.n6.nabble.com/pull-constraint-gives-zero-forces-tp5001538.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- 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
