[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
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