[gmx-users] Essential Dynamics Sampling (EDS) MD

[Ran Friedman]

I've rerun everything from scratch following Bert's input. The numbers
seemed all right, but the runs still failed. Then I tried using just a
subset of the eigenvectors, which has worked so far (i.e. it's running
for about 1ns).

Bert and Lars - thanks a lot for your help,
Ran.

Bert de Groot wrote:
>
> then there's possibly some mixup between fitting reference and/or
> selection
> and/or the eigenvectors between g_anaeig and make_edi?
>
> Please make sure that group selections and reference groups (-s option
> of make_edi, g_covar and g_anaeig) are identical. Check covar.log if
> you're
> not sure anymore which fitting structure/selection you chose for g_covar.
>
> If you still have problems, please feel free to contact me off-list
> with a minimal
> set of files with which the problem can be reproduced.
>
> cheers,
>
> Bert
>