Following up on this post. I've tried the same runs using version 4.0.7, which gave immediate segmentation faults. Not sure if this is a clue or a trivial consequence of switching versions, but there it is.
Any other ideas why the pullf output just contains zeros? Cheers, Alex alex.bjorling wrote > 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-tp5001538p5001793.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
