With master branch you mean the code I get via |git clone git://git.gromacs.org/gromacs.git
right? Alex | Berk Hess schrieb: > I tested on your system and got good results. > There is still a tricky issue: the pull COM is still determined > in the "standard" way by summing distances from the pbcatom. > Therefore atoms should not change nearest image from he pbcatom. > This would result in nasty noise in the pull COM and force. > > I would suggest that you try to run the master branch and check > if that works. > > Berk > > > Date: Mon, 21 Sep 2009 14:31:34 +0200 > > From: [email protected] > > To: [email protected] > > Subject: [gmx-users] direction_periodic > > > > Hey, > > > > after some pain of merging the dev branch into our 4.0.5 version I got > > the new pull mode "direction_periodic" > > running over the weekend. There's some weird rotation of the pulled > > objects going on and pbc seem weird as well (there are water molecules > > in those positions where I'd expect the periodic image of my diamond > > slab which leaves the box at one side). I guess you tested the new pull > > mode somehow, so any ideas what's going on here? I'm still trying to > > perform the same experiment for which I send you the input files while > > ago and for which you kindly implemented the new pull mode. > > > > Thx for your help, > > Alex > > > > Berk Hess schrieb: > > > I have committed a new pull geometry direction_periodic to the git > > > master branch. It is not documented yet. > > > It works the same at direction, but allows distances to be larger > > > than half the box and does not add the pull force to the virial. > > > > > > Berk > > _______________________________________________ > > gmx-users mailing list [email protected] > > http://lists.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 > > ------------------------------------------------------------------------ > Express yourself instantly with MSN Messenger! MSN Messenger > <http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/> > ------------------------------------------------------------------------ > > _______________________________________________ > gmx-users mailing list [email protected] > http://lists.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 _______________________________________________ gmx-users mailing list [email protected] http://lists.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
