please response
On Mon, Nov 11, 2024 at 6:51 PM Dulal Mondal <
babunmondal.chem.kgpian.iitkgp.ac.in> wrote:
>
> Dear Experts,
> I use the following command to extract the ph specific trajectory.
>
> for i in {001..025};do echo trajin ../../001/nc.rep.$i remdtraj
> remdtrajtemp 5.0 trajnames
> ../../002/nc.rep.$i,../../003/nc.rep.$i,../../004/nc.rep.$i,../../005/nc.rep.$i,../../006/nc.rep.$i,../../007/nc.rep.$i,../../008/nc.rep.$i,../../009/nc.rep.$i,../../010/nc.rep.$i>
> 1.in;echo trajout prod$i.nc netcdf >2.in;cat 1.in 2.in > traj$i.in;cpptraj
> -p ../../amber18.prmtop -i traj$i.in;done
> But this does not work in amber24.
> --
> *With regards,*
> *Dulal Mondal,*
> *Research Scholar,*
> *Department of Chemistry,*
> *IIT Kharagpur, Kharagpur 721302.*
>
--
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
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Received on Wed Nov 13 2024 - 22:30:01 PST
