Hi,
I think this is the issue:
On Thu, Jan 20, 2011 at 9:05 PM, Mark Abraham <Mark.Abraham.anu.edu.au> wrote:
> with group file
>
> -O -A -rem 1 -i ala10_linear0.in -p ../../../leap/ala10_linear.top -c
> ../equil/equil0.rst -o sim0.out -x sim.mdcrd.000 -r sim0.rst -inf sim0.inf
You're specifying the '-A' (append) flag for a brand new simulation,
so your trajectories don't have a title line which is the standard for
Amber formatted trajectories (and which ptraj expects). If you add a
fake title line to the top of each of your trajectories everything
should be fine.
-Dan
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Jan 20 2011 - 19:00:04 PST
