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#37683 - 10/30/19 10:43 AM Extract parameter information for one amino acid residue
zzh Offline
Forum Member

Registered: 10/29/19
Posts: 2
I am preparing the parameter file for an engineered amino acid, and I wonder if there is a quick way to extract only the parameter information for a single amino acid residue from par_all36_prot.prm. Thanks!

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#37684 - 10/30/19 11:05 AM Re: Extract parameter information for one amino acid residue [Re: zzh]
lennart Online   content

Forum Member

Registered: 09/25/03
Posts: 4743
Loc: ~ 59N, 15E
Generate a PSF with just the amino acid you are interested in, then print para used:

read rtf card name top_all36_prot.rtf
read para card name par_all36_prot.prm flex
read seque phe 1
gene a setup
ic para
ic seed a 1 c a 1 ca a 1 n
ic build
energy
print para used
_________________________
Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

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#37686 - 10/30/19 04:34 PM Re: Extract parameter information for one amino acid residue [Re: lennart]
zzh Offline
Forum Member

Registered: 10/29/19
Posts: 2
Thanks so much for the help! laugh

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