Re: [IMP-users] problems with a sample script (basic IMP optimization)

To: Help and discussion for users of IMP <>

Subject: Re: [IMP-users] problems with a sample script (basic IMP optimization)

From: Benjamin SCHWARZ <>

Date: Mon, 26 Jul 2010 10:04:04 +0200

Reply-to: Help and discussion for users of IMP <>

Thanks a lot for the answer

The bug sounds like something Elina found and patched after the 1.0 release. I'll test your script with the current SVN.

The good news for me, is that you seem not to blame my code. I guess it means, my understanding of IMP's usage tends to improve :)

As general comments:
- with monte-carlo, you have to provide the move set. We really should put up an error if there is no move set :-) I'll fix that.

OK, I will have a serious glance on these aspects

- Conjugate gradients can get stuck very easily (which is why we are working on a better

optimizer).

OK, I will have a look at the C++ code for IMP.em.local_rigid_fitting in order to understand how you mixed MC and CG there.

This is especially true with rigid bodies composed of my particles as the atom balls can get mixed in together and CG can never separate them.

I am sorry, I don't understand this point.

Please, let me know when you have tested my script with the latest IMP code.

--Ben