Hi,
On Sat, Apr 29, 2017 at 5:16 AM, kungking Hanpaibool
<kunkungking.hotmail.com> wrote:
> When I saw the .log I found
>
> ----- 5lrnD_md49.nc (1-200, 1) -----
> Too many iterations in routine!
> Convergence failed.
In my experience this either happens when not enough atoms are
selected (so diagonalization of the covariance matrix fails) or you
have corrupted coordinates. It would help to see the complete cpptraj
log - can you send it to me off-list. Thanks,
-Dan
--
-------------------------
Daniel R. Roe
Laboratory of Computational Biology
National Institutes of Health, NHLBI
5635 Fishers Ln, Rm T900
Rockville MD, 20852
https://www.lobos.nih.gov/lcb
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Received on Mon May 01 2017 - 08:30:03 PDT
