Reply To: To apply distance constraint to MULTIPLE residue pairs, what’s the format?

[Anonymous]

Thank Vanita and Shamima’s response very much. Yes, I would like to specify residue-residue distance, and I intended to use a .dst file and so hope rosetta could accept more than one distance constraints in the .dst file.

I did try Vanita’s idea while using a .cst file in slightly different format as follows:

2
-1000
1 A
2 A
3 A
4 A
1 B
2 B
3 B
0 B
-100
8 A
0 A
filter -10

It seems to be running, while I’m not sure yet if it’s doing the right thing.

Any input will be appreciated,

Shirley

> Hi Shirley,
>
> For rosetta++ the format for constraints (in a .cst file) is like this:
>
> CB-CB csts from ksync alignment
> measured in 1XZY.pdb
> 551
> 4 CB 19 CB 18.02 14.02 0.00
> 4 CB 20 CB 12.95 8.95 0.00
> 4 CB 22 CB 7.62 3.62 0.00
> 4 CB 23 CB 9.48 5.48 0.00
> 4 CB 24 CB 7.48 3.48 0.00
> …
>
> The number 551 refers to the total number of constraints in teh file.
>
> I guess you are using docking. I think docking will also read the above style constraint file (but I’m not 100% sure). Try it and see.
>
> Vanita.