Re: About "mutate" command in psfgen package.

From: JC Gumbart (gumbart_at_ks.uiuc.edu)
Date: Thu Feb 02 2006 - 18:47:10 CST

I think the mutate command goes in your segment generation statement.

So instead of

> mutate resid 4 GLN
> segment U {pdb aaa.pdb}

try

segment U {pdb aaa.pdb
mutate resid 4 GLN}

On Feb 2, 2006, at 5:24 PM, Boyang Wang wrote:

> Hi all.
>
> I am trying to use "mutate" command in the psfgen package.
>
> If I have a peptide AAA, and I want to mutate the third residue (resid
> 3) "A" to glycine, it shows that "mutate 3 GLY" is not the right
> command to use in the *.pgn file.
>
>
> The tutorial shows that
>
> " mutate <resid> <resname> "
> ----- <resid>: Unique name for residue, 1C5 characters, usually
> numeric.
>
>
> So what is wrong then?
>
> The pdb file is a peptide AAA, the pgn file is as follows:
>
>
> "
> package require psfgen
> topology top_all22_prot.inp
> mutate resid 4 GLN
> segment U {pdb aaa.pdb}
> coordpdb aaa.pdb U
> guesscoor
> writepdb aag.pdb
> writepsf aag.psf
> exit
> "
>
> Thanks for all your time.
>
> Boyang.
>
>
>
> Boyang Wang,
> Email - bwang9_at_uic.edu
> Major - Phys. Chem.
> dept Chemistry,
> Univ Illinois, Chicago,
> 60607 IL US.
>
> Ż1Gٷְٷ
> Ż-ɱɧ

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