[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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