use this input
Input file for running PB and GB in serial
&general
startframe=1, endframe=5000, interval=5,keep_file=0, (please amend frames
accordingly)
/
&gb
igb=5,saltcon=0.15,
/
&decomp
idecomp=1, print_res="561;72;15;219;184;114;110;113;115;116", (yellow
highlighted is the ligand number)
dec_verbose=1,csv_format=0,
Submit the command with this input.. enjoy!!
On Sat, Apr 5, 2014 at 9:08 AM, Arunima Shilpi <writetoash28.gmail.com>wrote:
> Dear Sir
>
> Presently I am doing binding free energy decomposition was performed based
> on
> MM/GBSAdelta and MM/PBSA .
>
> I want to plot energy contributions from each residue with the ligand thus
> plotting ligand-residue inteaction scpectra.
>
> Kindly guide me with the command to be used to study the interaction.
>
>
> Regards
>
> Arunima
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> AMBER mailing list
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> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Thanks & Regards;
Soumendranath Bhakat
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Received on Sat Apr 05 2014 - 04:00:02 PDT
