E.g. run 1 step of dynamics from the restrt files.
On 10/11/17 11:04 AM, Bill Ross wrote:
> 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 - 11:30:04 PDT
