for using the information in an other code.
2016-11-17 12:58 GMT-08:00 Hai Nguyen <nhai.qn.gmail.com>:
> just curious: why do you need to convert to human readable format?
>
> Hai
>
> On Thu, Nov 17, 2016 at 1:55 PM, giulia palermo <giulia.palermo83.gmail.com>
> wrote:
>
>> Dear all,
>>
>> I am trying to extract coordinates and velocities from the binary
>> .rst7 file, which is produced from MD runs with AMBER, and converting
>> it into a readable rst7 file.
>> I have been using the follong command successfully with previous
>> versions of AMBER (using ptraj). In the new version ptraj is
>> substituted by cpptraj. However, the command should in principle work
>> and provide me an rst7 file including coordinates and velocities.
>> The coommand I am using is the following:
>>
>> cpptraj SYS.prntop <<EOF
>> trajin SYS.rst7
>> trajout SYS_new.rst7 RESTART
>> EOF
>>
>> As a result, I obtain a file which only includes coordinates. However,
>> I need the velocities, too.
>>
>> Can you please help me in getting it?
>> The amber rst7, produced upon MD run, shoul contain the velocities,
>> otherwise the MD engine would not be able to pursue dynamics.
>> It seems a matter of how extract them in a readable (not binary) rst7
>> format.
>>
>> Thank you very much
>> Giulia
>>
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>> http://lists.ambermd.org/mailman/listinfo/amber
>>
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Received on Thu Nov 17 2016 - 14:00:02 PST
