After "rms first out t1eq.rms :1-388.CA,C,N", please
add the time interval that the computer store the crd
file.
Best regards.
Fenghui Fan
--- Adrian Roitberg <roitberg.qtp.ufl.edu> wrote:
> Have you checked the file t1eq.rms to see what is in
> there ? That is
> where you asked ptraj to dump the rms data vs time.
>
>
>
> r. a. wrote:
> > Dear Amber Users
> >
> > I heated up my system slowly from 0-375K, when I
> checked density, pressure,temperature, kinetic &
> potential , & total energy, it seemed everything is
> fine with the system during the simulation but when
> I m sending the trajectory files to ptraj I always
> have this error: PTRAJ RMS: dumping RMSd vs time
> data
> > my ptraj file is:
> >
> > trajin heat4.crd
> > trajin eq4.crd
> > trajin md4.crd
> > rms first out t1eq.rms :1-388.CA,C,N
> > strip :WAT
> > go
> >
> > It would be grateful if anyone provide me with
> some more information about this problem. I checked
> the amber archive & tried to use that but it wasnt
> successful.
> >
> > Regards
> >
> >
> >
>
>
> --
> Dr. Adrian E. Roitberg
> Associate Professor
> Quantum Theory Project and Department
> of Chemistry
>
> University of Florida PHONE
> 352 392-6972
> P.O. Box 118435 FAX
> 352 392-8722
> Gainesville, FL 32611-8435 Email
> adrian.qtp.ufl.edu
>
============================================================================
>
> To announce that there must be no criticism of the
> president,
> or that we are to stand by the president right or
> wrong,
> is not only unpatriotic and servile, but is morally
> treasonable
> to the American public."
> -- Theodore Roosevelt
>
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Received on Wed Nov 08 2006 - 06:07:02 PST
