Dear Shahid ,
it means i have to put 4 mdcrd files instead of 1 file ?
> From: mohammad.shahid.gmail.com
> Date: Tue, 19 Apr 2016 11:47:02 +0200
> To: amber.ambermd.org
> Subject: Re: [AMBER] want to ask you about MMPBSA.py .mdcrd file
>
> Dear Ayesha,
>
> In the advanced tutorial 3, section 2 (
> http://ambermd.org/tutorials/advanced/tutorial3/section2.htm) there is a
> single prod.in file that is run 4 times to produce prod1.mdcrd to
> prod4.mdcrd files. Later in section 3.1 all 4 files are specified to the
> mmpbsa script as -y *.mdcrd
>
> hope its clear now?
>
> Best regards,
>
> --
> Shahid.
>
>
> On Tue, Apr 19, 2016 at 11:21 AM, Ayesha Kanwal <ayesha_comsian.hotmail.com>
> wrote:
>
> > Dear Shahid,i didn't get your point from : (thats why there are four or
> > more trajectory files
> > resulting from each .mdin file.
> > These files are later combined in for doing further analysis such as
> > mmpbsa).kindly explain it to me .
> >
> >
> > > From: mohammad.shahid.gmail.com
> > > Date: Tue, 19 Apr 2016 10:12:40 +0200
> > > To: amber.ambermd.org
> > > Subject: Re: [AMBER] want to ask you about MMPBSA.py .mdcrd file
> > >
> > > Hi,
> > >
> > > The trajectory files are split into multiple files due to restarting md
> > > from restart files, thats why there are four or more trajectory files
> > > resulting from each .mdin file.
> > > These files are later combined in for doing further analysis such as
> > mmpbsa
> > > etc.
> > >
> > > Best regards,
> > >
> > > --
> > > Shahid.
> > >
> > >
> > >
> > > On Tue, Apr 19, 2016 at 9:55 AM, Ayesha Kanwal <
> > ayesha_comsian.hotmail.com>
> > > wrote:
> > >
> > > > Hi all,
> > > > i have a question about amber advanced tutorial for .mdcrd. there is a
> > > > single file of mdcrd named prod.mdcrd and four parameter files. i want
> > to
> > > > know .mdcrd traj. file is for which parameter file ?
> > > > or i have to put four .mdcrd files for all four parameter files?
> > > > if in your tutorial there is only one .mdcrd file then what is it's
> > > > purpose ?
> > > >
> > > >
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Received on Tue Apr 19 2016 - 03:00:05 PDT
