On Mon, Apr 27, 2015 at 10:11 AM, CHAMI F. <fatima.chami.durham.ac.uk>
wrote:
> Dear all,
>
> I used cpptraj in AmberTools 14 to get principal axis and a pseudo
> trajectory of the vector. I get warning messages in cpptraj and cpptraj
> processing complete without any errors..
> do I need to convert the old topology file and if so what is the utility
> code to use
>
This warning will not matter if you're not doing any kinds of analyses
where the identity of each atomic element is necessary (and it does not
appear that you are). So this warning should not matter.
If you wanted to get rid of it, you could use the "addAtomicNumber" command
in ParmEd to add this information so cpptraj can read it (ParmEd determines
element information from atomic masses).
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 27 2015 - 08:30:03 PDT
