Hi,
as interesting as raw columns of numbers are, it would be easier to help
you if you posted the way you made your input files, e.g. your leap input
script.
Is your system prmtop periodic as well? Do you try to run a periodic
simulation?
Kind Regards,
Thomas
On Wed, March 9, 2011 11:20 pm, hari krishna wrote:
> I have attached my Inpcrd file of the solvated ligand DNA system.
>
> Please find in attachemnts
>
>
> On Wed, Mar 9, 2011 at 9:05 PM, David A Case
> <case.biomaps.rutgers.edu>wrote:
>
>> On Wed, Mar 09, 2011, hari krishna wrote:
>> >
>> > I am trying to minimise the DNA and ligand system. the following is
>> the
>> > error i got in min.out; no other information, and the input file I
>> used
>> is
>> > mentioned below.. What might be the wrong, where should i take care,
>> while
>> > running the minimization and the job is aborted.. Please give me some
>> tips
>> > and correction to improve this
>> >
>> > | Flags: MPI USE_MPI_IN_PLACE
>> > getting new box info from bottom of inpcrd
>> > | INFO: Old style inpcrd file read
>> >
>> > peek_ewald_inpcrd: SHOULD NOT BE HERE
>>
>> We need to know how you made the inpcrd file: is it for a periodic
>> system?
>> What is its last line?
>>
>> ....dac
>>
>>
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Dr. Thomas Steinbrecher
formerly at the
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854
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Received on Thu Mar 10 2011 - 00:30:03 PST
