Dear All,
The following modifications of flags to trajin and trajout commands are
working as expected and gave only 10 pdb files.
trajin md-prod.nc 1 last 200
trajout output.pqr pdb multi nobox dumpq noter
At some point whenever main objectives of the project are achieved, I want
to automate the analysis procedure and put everything into a package useful
for non-experts for academic purposes.
Thus I don't want to create unnecessary files and then delete them manually.
Anyways, thanks a lot to the list especially to David, Dan and Elvis for
valuable comments and suggestions.
Best regards.
On Thu, Oct 8, 2020 at 12:36 AM Daniel Roe <daniel.r.roe.gmail.com> wrote:
> On Wed, Oct 7, 2020 at 11:05 AM David A Case <david.case.rutgers.edu>
> wrote:
> > We may have to wait for Dan to re-appear. But will it work to put the
>
> I'm here, I promise!
>
> > "start/stop/offset" values on your trajin command, rather than on
> > trajout?
> >
> > >I don't want to run electrostatics on 2000 files before ensuring that
> it is
> > >giving meaningful E differences between two protein redox states.
> >
> > Can't you just delete the pdb files you don't want, and run
> > electrostatics on the remaining ones?
> >
> > ....dac
> >
> >
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--
Regards,
Dr. Vaibhav A. Dixit,
Visiting Scientist at the Manchester Institute of Biotechnology (MIB), The
University of Manchester, 131 Princess Street, Manchester M1 7DN, UK.
AND
Assistant Professor,
Department of Pharmacy,
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Birla Institute of Technology and Sciences Pilani (BITS-Pilani),
VidyaVihar Campus, street number 41, Pilani, Rajasthan 333031.
India.
Phone No. +91 1596 255652, Mob. No. +91-7709129400,
Email: vaibhav.dixit.pilani.bits-pilani.ac.in, vaibhavadixit.gmail.com
http://www.bits-pilani.ac.in/pilani/vaibhavdixit/profile
https://www.linkedin.com/in/vaibhav-dixit-b1a07a39/
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Received on Wed Oct 07 2020 - 20:30:01 PDT
