[AMBER] protein-ligand tutorial

From: Arunima Shilpi <writetoash28.gmail.com>
Date: Thu, 20 Mar 2014 16:45:18 +0530

Dear Sir

Presently I am following tutorial of protein-ligand tutorial (Estrogen-
Raloxifene) tutorial to calculate binding energy by MMPBSA.

Here in the tutorial its mentioned as following

"The important files from the MD simuation for calculating the binding free
energy using MMPBSA.py are the topology files and the mdcrd file (
Est_Rec_top_mdcrd.tgz<http://ambermd.org/tutorials/advanced/tutorial3/py_script/files/Est_Rec_top_mdcrd.tgz>
)"

I have query as to whether we have to gzip topology files and the
mdcrd file for
complex into single file so that we have
Est_Rec_top_mdcrd.tgz<http://ambermd.org/tutorials/advanced/tutorial3/py_script/files/Est_Rec_top_mdcrd.tgz>
 .

Regards

Arunima
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Received on Thu Mar 20 2014 - 04:30:02 PDT