[gmx-users] Essential Dynamics Sampling (EDS) MD
r.friedman at bioc.unizh.ch
Mon Jan 15 08:50:58 CET 2007
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,
Bert de Groot wrote:
> then there's possibly some mixup between fitting reference and/or
> 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
> 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.
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