Re: renumbering and rewriting a trajectory

From: René Hafner TUK (hamburge_at_physik.uni-kl.de)
Date: Wed Sep 30 2020 - 10:41:02 CDT

Hi,

the resid is not stored in a (dcd) trajectory file but in a PSF file.

Therefore you just need to write out a new PSF file.

Cheers

Ren

On 9/30/2020 5:30 PM, Kodituwakku,Dimuthu Nirmani wrote:
> Hi all,
>
> I postprocessed a trajectory by renumbering using the following script
> (vmd/1.9.3) (which I obtained from a previous post),
> for {set ires 1} { $ires <= 587 } { incr ires } {
> set a [atomselect top "resid $ires and segid 1GPB"]
> set newires [expr $ires + 587]
> $a set resid $newires
> $a delete
> }
>
> But I'm having trouble rewriting the trajectory using "animate"
> keyword, although it writes the trajectory it doesn't change numbering.
>
> Any help would be appreciated,
>
> Thank you,
> Best,
> Dimuthu
>

-- 
--
Dipl.-Phys. Ren Hafner
TU Kaiserslautern
Germany

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