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Extract parameter information for one amino acid residue
#37683 10/30/19 02:43 PM
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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!

Re: Extract parameter information for one amino acid residue
zzh #37684 10/30/19 03:05 PM
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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
Re: Extract parameter information for one amino acid residue
lennart #37686 10/30/19 08:34 PM
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Thanks so much for the help! laugh


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