[gmx-users] constrained minimization

rob yang nextgame at hotmail.com
Thu Jan 12 18:36:38 CET 2006

>From: David Mobley <dmobley at gmail.com>
>I'll give you what I've got in terms of documentation, if I can find it
>again (Here is the thread, I think:
>There are some other remarks related to this elsewhere on the mailing list
>but they're a bit hard to find. As you noticed, it's not actually 
>in the manual. (And, when I started using dihedral restraints in 3.2, that
>section of code hadn't been actually written yet, there was just a
>placeholder which printed out "Dihedral restraints on," and set the 
>to zero). (Another e-mail I got info from was this one:
>I should also mention that I found a bug in this section of code in 3.3, so
>you will need the dihres.c file from CVS, or alternatively if you e-mail me
>directly I can e-mail you the fixed version. (The bug was that the energies
>were right, but the forces were the negative of what they should have been,
>meaning that it would make the dihedrals exactly the opposite of what they
>should have been. See the bugzilla here:

Beautiful. I'd ran into the buggy problem when I got your email. Now it 
seems to be working great with the cvs version. I couldn't figure out what 
the "type" does and since "type should always be 1" was written all over the 
manual for the other restrain sections I choose to leave it as a blackbox..
thank you david for your help.


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