Hi,
Ptraj will say something like:
...
INPUT COORDINATE FILES
File (step9.rst7) is an AMBER restart file with box and velocity information
...
If ptraj indicates the restart file does not have box information and
it is supposed to then there may be a problem with your restart.
-Dan
On Thu, Aug 11, 2011 at 11:57 AM, David Cantu <cantudav.amber.gmail.com> wrote:
> This is supposed to have box coordinates.
>
> We made the inpcrd file on Xleap, and its the first time this error came up.
>
> Ptraj can read the inpcrd. What output should I look for in ptraj? We have
> not been able to run any minimization or MD.
>
> Thanks,
>
> David
>
> On Thu, Aug 11, 2011 at 10:31 AM, Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
>> Hi,
>>
>> Are you certain your inpcrd file has box coordinates? You can check
>> this by reading it into ptraj or cpptraj and checking the output.
>> Alternatively, if the inpcrd file is not supposed to have box
>> coordinates ntb should be 0.
>>
>> -Dan
>>
>> On Thu, Aug 11, 2011 at 10:53 AM, David Cantu <cantudav.amber.gmail.com>
>> wrote:
>> > Dear Amber Users/Developers:
>> >
>> > We are getting the following error when trying to run a minimization:
>> >
>> > | Flags:
>> > MPI
>> > getting new box info from bottom of inpcrd
>> > | INFO: Old style inpcrd file read
>> > | peek_ewald_inpcrd: Box info not found in inpcrd
>> >
>> > This appears at the bottom of the .out file, which is attached if you
>> want
>> > to see the whole file. The inpcrd file was too big to post in the forum
>> > without approval. I can send the inpcrd file to whoever owuld like to
>> look
>> > at it.
>> >
>> > Any ideas why this error comes up?
>> >
>> > Thank you,
>> >
>> > David
>> >
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>> > http://lists.ambermd.org/mailman/listinfo/amber
>> >
>> >
>>
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Received on Thu Aug 11 2011 - 10:00:03 PDT
