On Oct 3, 2014, at 2:36 PM, George Tzotzos <gtzotzos.me.com> wrote:
> Following up on the earlier message, if I create an input file rms.in
>
> trajin trpzip2.gb.nc
> rms ToFirst :1-13&!.H= first out rmsd1.agr mass
>
> and then run
>
> cpptraj trpzip2.ff10.mbondi.parm7 rms.in
>
> rmsd1.agr is generated and xmgrace opens it without problems
>
> Is there an explanation for this
When cpptraj reads an input file, it runs all of the commands after it hits the end of the file.
If you are running cpptraj in interactive mode, then you have to explicitly tell cpptraj to run the calculations (either with the command “go” or “run”). My guess is that you quit before running any of the commands.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Oct 03 2014 - 12:00:03 PDT
