mdout.perl won't work without an mdout.
Velocity-based info (e.g. temp, kinetic energy) will only come from your
restrt files. There should be a way to get energies from mdcrd, either
by converting it into a bunch of restrt files, or hopefully there is an
option to use the mdcrd as input.
Bill
On 10/11/17 10:35 AM, Rana Rehan Khalid wrote:
> Hi everyone
>
> I mistakenly delete my simulation .out files but I have .rst restart file
> and coordinate files .mdcrd. can i use these files to plot energy , P.E K.E
> and density by using process mdout.perl command or can i use .rst or mdcrd
> files to create .out file.
>
>
> Regards
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Received on Wed Oct 11 2017 - 11:30:03 PDT
