My production run of 4 ns successfully ended.
If i now define my prod.in as follows keeping all the files (rst files)
unchanged
*molecular dynamics production run*
* &cntrl*
* imin=0, ntx=5,irest=1,*
*nstlim=5000000, dt=0.002,taup=2.0,*
Will my production run start from the beginning or from 4 ns.
*defining this in my production run will execute the r*
On Fri, Sep 16, 2016 at 2:35 PM, David A Case <david.case.rutgers.edu>
wrote:
> On Thu, Sep 15, 2016, Bilal Nizami wrote:
> >
> > > Question 2. If in case I have to continue the run , How can I do so?
> > >
> >
> > You can continue run by reading the .rst file of the previous MD run
> > . Following is the input for it
> >
> > *sander*
> > * -O -i Data_03.in -o Data_03.out -p rec_solvated.top -c Data_02.rst -r
> > Data_03.rst -x Data_03.mdcrd*
> >
>
> Note that you should also set irest=1 in the &cntrl namelist: this tells
> the program that you are starting from the end of a previous simulation.
>
> ....dac
>
>
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--
Thanks & Regards,
Pooja Kesari
Research Scholar
Department Of Biotechnology
Indian Institute of Technology Roorkee
INDIA
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Received on Fri Sep 16 2016 - 04:00:02 PDT
