Hi Daniel,
I saw the manual and I have tested this script:
parm smp-198-mdk0rig.top
trajin smp-198mdk0rig_vcon3.mdcrd
trajout smp-198mdk0rig_vcon3.rst
but the file .rst still not work...any idea? .rst is a restart format, no?
thanx in advance,
Myriam
Daniel Roe <daniel.r.roe.gmail.com> escribió:
> Hi,
>
> The ".crd" extension for output trajectories means "Amber ASCII
> trajectory" (you can verify this in the output from CPPTRAJ under
> OUTPUT TRAJECTORIES ). Trajectories cannot be used to restart MD
> simulations. You need to convert to a restart format (ASCII or
> netcdf), either by using the appropriate keyword or extension (e.g.
> .rst7): see the manual for full details.
>
> -Dan
>
> On Mon, Feb 3, 2020 at 4:16 AM MYRIAN TORRES RICO
> <myriam.torres.iiq.csic.es> wrote:
>>
>>
>> Hi,
>>
>> I have problem with my coordenates extension. I want to launch a short
>> molecular dynamic with restrictions using the final coordenates, to
>> correct the distorsions in my complexe.
>> At first this error appeared:
>>
>> Could not read second line of ./leap/smp-198mdk0rig_vcon3.mdcrd
>>
>>
>> So, I though to change the extension of this file to .crd. I created
>> the next script:
>>
>> parm smp-198-mdk0rig.top
>> trajin smp-198mdk0rig_vcon3.mdcrd
>> trajout smp-198mdk0rig_vcon3.crd
>> go
>> exit
>>
>>
>> The extension changed, but this error continues appearing...any idea?
>>
>>
>>
>> Thanx in advance,
>>
>>
>> Myriam
>>
>>
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Received on Tue Feb 04 2020 - 01:30:02 PST
