[gmx-users] Incorrect dihedral restraints
dmobley at gmail.com
Tue Mar 20 21:06:45 CET 2007
What version of GROMACS are you using? Also, your force constants seem
sort of small. Have you tried larger values?
On 3/20/07, Jonathan Khao <jkhao at ibsm.cnrs-mrs.fr> wrote:
> My goal is to make dihedral restraints on the backbone of a bent
> helix to obtain its original structure. I've looked through the
> list, followed the instructions, applyed some dihedrals around
> 57° but
> the obtained dihedrals are all close to 180°.
> in my Top file, i have included the following lines
> [ dihedral_restraints ]
> ; A B C D type label angle delta kfac pow
> 56 58 60 73 1 6 -63.5 0 1 2
> 73 75 77 78 1 7 -57.6 0 1 2
> and in the mdp file :
> dihre = Simple
> dihre-fc = 100
> dihre-tau = 0
> nstdihreout = 100
> What am i doing wrong ?
> Thanks !
> Jonathan Khao
> gmx-users mailing list gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
More information about the gromacs.org_gmx-users