[gmx-users] question about dihedral constraints
Tom
dnaafm at gmail.com
Fri Jan 11 03:28:07 CET 2013
Dear Gromacs Users,
I want to use dihedral constraint in gmx.
I directly type the following onto my topol.top file :
--------------------------------------
[ dihedral_restraints ]
; ai aj ak al type label phi dphi kfac power
; phi C'(n-1) - N - CA - C'
506 505 502 503 1 1 180 0 1 2
--------------------------------------
Do I also need to add these to *mdp file?
---------------------------------------
dihre = yes
dihre_fc = 15000
-------------------------------------
Because I only need to contraint some of the dihedrals,
I will not constraints all of them.
If I add the above on *mdp file, will all the dihedrals be constrainted?
Another quesiton is what is the format of this dihedral constraints
on *rtp file? How about the angle constraints? That would save a lot
of work if pdb2gmx can automatically add these constraints to *top file.
Thanks a lot for the help!
Steven
More information about the gromacs.org_gmx-users
mailing list