> I just ran the script all the way to the end but did not see any
> problem.
> It would be great if someone else can repeat the test and confirm
> this.
>
> My guess is an older version of sleap was used and generated a
> problematic
> topology fie.
If I get time I will try this again but I did make sure it was checked that
they were using AMBERTOols 1.4 with the latest bug fixes. Did you try
visualizing the trajectory in VMD? - Note this run will appear to run fine,
although look weird in VMD. It is the glycan attached runs that crash with
vlimits but I have to look around to try to find one of those.
But take a look at the trajectory in VMD and you will see iwrap behaves very
different between the sleap prmtop run and the tleap prmtop one.
All the best
Ross
/\
\/
|\oss Walker
---------------------------------------------------------
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Adjunct Assistant Professor |
| Dept. of Chemistry and Biochemistry |
| University of California San Diego |
| NVIDIA Fellow |
|
http://www.rosswalker.co.uk |
http://www.wmd-lab.org/ |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
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Received on Fri Apr 08 2011 - 13:00:02 PDT
