On Mon, Sep 20, 2010 at 2:44 AM, case <case.biomaps.rutgers.edu> wrote:
> On Mon, Sep 20, 2010, Arvind wrote:
>
>> The restart file generated using ptraj does not have ***s, but
>> after a point, all the coordinates come out as 0.0000000.
>
> The zeroes are (probalby) not coordinates but velocities. A trajectory file
> doesn't have any velocities, to ptraj uses zeroes as placeholders. You
> could proably use that restart file (with a non-zero value for tempi).
I do want it to continue from the previous velocities, so that is not an option.
> You probably want to set iwrap=1 to avoid having the same problem recur.
It will lead to a loss of any information on diffusion etc. But i
think i have no other choice, so i will go for that option.
Thanks for the inputs.
regards,
arvind
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 20 2010 - 04:00:07 PDT
