Hi Colvin,
I believe the short answer is: No, nothing to be concerned about.
(based on my personal experience with running and analysing MD simulations
with CHAMBER prmtops).
--Marc
On 18 May 2012 04:38, colvin <colvin4367.gmail.com> wrote:
> Dear all,
>
> After running MD simulations using the prmtop file generated from
> chamber, i used ptraj to process the trajectories and run rmsd.
>
> In the ptraj output, it stated that "PRMTOP does not contain %FLAG
> BOX_DIMENSIONS there were errors upon reading parm file". I then check
> the prmtop file generated using chamber and it really doesn't has box
> info. The box dimension and angle are only found in my inpcrd file.
> Despite this errors, i am still able to process my trajectories and
> get the result for rmsd calculation. Is this important to concern
> about?
>
> Pls advise.
>
> Thanks and regards,
> Colvin
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri May 18 2012 - 01:00:04 PDT
