Hi Evgeni,
Python sounds cool too, but it'll always be one extra thing to run.
Bill
On 8/27/17 10:24 PM, Jewgeni Starikow wrote:
> Dear Bill,
>
>
> ...many sincere thanks, that's what I am just thinking about myself...
>
>
> Respectfully yours,
>
> Evgeni
>
> On 2017-08-28 00:38, Bill Ross wrote:
>> I recommend adding your own output routine to the program
>> (sander/pmemd)
>> to write the desired format directly, after looking at the other file
>> output routines.
>>
>> Bill
>>
>>
>> On 8/27/17 2:41 PM, Jewgeni Starikow wrote:
>>> Dear all,
>>>
>>>
>>> I have generated an AMBER trajectory with coordinates, velocities
>>> and
>>> forces at every time point. It is readily readable with the standard
>>> CPPTRAJ routine.
>>>
>>> Now, from this point on, how could I write out the relevant data
>>> sets
>>> in some (text or binary) file readable in some straightforward way?
>>>
>>> I would greatly appreciate ordering my corresponding output file
>>> like
>>> as follows:
>>>
>>> Atom-Nr Time CoordX CoordY CoordZ VelocX VelocY VelocZ
>>> ForceX ForceY ForceZ
>>>
>>> ... ... ... ... ... ... ... ...
>>> ... ... ...
>>>
>>> ...etc., etc., etc. ...
>>>
>>> Which set of the CPPTRAJ commands would be most appropriate for the
>>> above-outlined case?
>>>
>>>
>>> Respectfully yours,
>>>
>>> Evgeni B. Starikov
>>>
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>> _______________________________________________
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>
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Received on Sun Aug 27 2017 - 23:30:03 PDT
