[gmx-users] problem with dihedral restraints in gromacs 5.1.4.
minky son
minky0710 at gmail.com
Fri Sep 15 07:22:22 CEST 2017
Hello,
I have tried to introduce dihedral restraints in gromacs 5.1.4.
I modified topology file and mdp file as following:
In my topology file,
#ifdef DIHRE
[ dihedral_restraints ]
; ai aj ak al type phi dphi kfac
7 8 9 10 1 180 0 100
7 8 9 14 1 180 0 100
10 9 8 21 1 180 0 100
14 9 8 21 1 180 0 100
#endif
In my mdp file,
;dihedral restraints
dihre = simple
dihre-fc = 100
dihre-tau = 0
nstdihreout = 50
But the following outputs means restraints are not working.
Ignoring obsolete mdp entry 'dihre'
Ignoring obsolete mdp entry 'dihre-fc'
Ignoring obsolete mdp entry 'dihre-tau'
Ignoring obsolete mdp entry 'nstdihreout'
No detailed information was found in the User's manual v.5.1.4.
Also, I wonder if there is only an explanation of the old version on the web page (http://www.gromacs.org/Documentation/How-tos/Dihedral_Restraints)
Any idea on how to solve this problem could be of help.
Thank you in advance,
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