Re: [gmx-users] Re: pull=constraint gives zero forces

Hi, Do you know there are issues with using pull=constraint on molecules that have constrained bonds? It's mentioned in the manual somewhere. Erik 9 okt 2012 kl. 11.39 skrev alex.bjorling: > Sorry - forgot to mention that before crashing, the run with all other > constraints removed produces a

[gmx-users] Re: pull=constraint gives zero forces

Sorry - forgot to mention that before crashing, the run with all other constraints removed produces a single line of pullf output: 0. -812.401-4002.84482.04 1951.47 138.953 -1806.55 -601.0072644.79 447.018 1768.6 -214.64 -199.829-2746.97 1177.7

Re: [gmx-users] Re: pull=constraint gives zero forces

Hi Alex, constraint pulling has a bug in 4.5.5, see: http://redmine.gromacs.org/issues/825. I'm guessing that's causing your problems. Fixing it is very easy (see the link) or you can also use an earlier version like 4.5.3 that works. Best, Jaakko On 9.10.12 2:26 , Christopher Neale wrote:

[gmx-users] Re: pull=constraint gives zero forces

Please post your entire .mdp file and a snip of the output in your pullf and pullc files. (Your initial post on this topic was also missing these, although the text reads as if you intended to include them). I'll note that there are no forces when using constraints, so the fact that you get zer

[gmx-users] Re: pull=constraint gives zero forces

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 wro