Dear sir
Actually i want to use Xmgrace tool to plot the Energy,Temp, Density etc
Thats why I am Asking thanks for your response.
Regards
On Wed, Oct 11, 2017 at 11:06 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
> 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 - 11:30:05 PDT
