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
>>
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>
>
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Received on Sun Aug 27 2017 - 22:30:03 PDT
