Export ready-to-go optimization script for isambard ?

[glykos]

I refer to the message "Optimisation cannot be performed in advanced mode". I believe that it would be useful if a ready-to-run script for isambard could be downloaded from ccbuilder page, which would allow the users to perform the optimization locally.

Again thanks for CCbuilder,
Nicholas

[ChrisWellsWood]

Hi Nicholas,

This is a good suggestion and I'll try to incorporate that into the programme in a future release. In the mean time, we have a range of tutorials for both AMPAL (which is the package that we use to represent biomolecular structure) and ISAMBARD (which we use to perform the parametric modelling):

• https://isambard-uob.github.io/ampal/
• https://isambard-uob.github.io/isambard/

There's also an example of a slightly more complex optimisation run here, where we're optimising anti-parallel coiled coils:

• https://gist.github.com/ChrisWellsWood/1457a5ea268d3522628ee8eadee5dd93

Sorry about my slow response, I missed the notification for this!