On 21/01/2011 1:47 PM, Daniel Roe wrote:
> 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.
OK. Shouldn't -A on nonexistent files warn the user that this is not a
desirable combination?
Your fix worked, thanks!
Mark
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Received on Thu Jan 20 2011 - 19:30:03 PST
