What version of GROMACS are you using? Also, your force constants seem
sort of small. Have you tried larger values?
David
On 3/20/07, Jonathan Khao <[EMAIL PROTECTED]> wrote:
Hello
My goal is to make dihedral restraints on the backbone of a bent
alpha
helix to obtain its original structure. I've looked through the
mailing
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
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