[gmx-users] to David Mobley, question about angle restraints

Иванов Миша grasp2 at mail.ru
Sat Nov 12 17:22:37 CET 2005

Dear David,

I read in mailing list that you performed angle restraints for your system, that is why I want to ask you a following question:
I decided to restrain 2 simple angles (ABC) in my system. At the bottom of topology file I wrote:
[ angle_restraints ]
;  ai     aj      ak      al      type  angle        force
  717    3180    3180    3177       1    123        1000 
 2032    3180    3180    3177       1    103        1000

However, when I obtained tpr file by grompp, it made 4 warnings:
For the first angle
1) Duplicate atom index (3180) in angle_restraints
As far as I understood, this is normal, as I want to restrain an angle ABC and not ABCD
2) No default Angle Rest. types, using zeroes
And the same 2 warnings for the second angle.

What did I do wrong in warning  2?  

Sincerely yours,
Misha Ivanov

More information about the gromacs.org_gmx-users mailing list