[gmx-users] constraints on angle

Mark Abraham Mark.Abraham at anu.edu.au
Fri Aug 19 00:43:18 CEST 2011

On 19/08/2011 1:22 AM, Nilesh Dhumal wrote:
> Hello,
> How can I put constraints on an angle.
> I added following lines in .top file
> [ constraints ]
> 2   8   18  3   109.5
> But its giving error.

Get in the habit of copying and pasting the error. Curiously enough, it 
usually contains diagnostic information that is useful and we get sick 
of asking people to provide information about the problem with which 
they want free help. :)

Consult Table 5.6 - you will see that this is not a legal construct for 
[constraints]. As Tsjerk said, you need to use a triangle of constraints 
to constrain a single angle.


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