From 91a3b4810671e8daf4c0224c49eb09d1a7b327cf Mon Sep 17 00:00:00 2001 From: GHeinzelmann Date: Wed, 17 Jul 2024 09:52:45 -0300 Subject: [PATCH] Quick installation and tutorial guide --- README.md | 2 ++ doc/Quick-installation-tutorial.pdf | Bin 0 -> 63963 bytes 2 files changed, 2 insertions(+) create mode 100644 doc/Quick-installation-tutorial.pdf diff --git a/README.md b/README.md index e43edd6..aaee243 100644 --- a/README.md +++ b/README.md @@ -56,6 +56,8 @@ export PYTHONPATH=$PYTHONPATH:$AMBERHOME/lib/python3.8/site-packages/pdb4amber-1 c Not needed if using OpenMM for the simulations +A quick installation guide for all the dependencies, using the Anaconda package manager, is provided in the Quick-installation-tutorial.pdf file, located inside the ./doc folder. This file also provides a short and command-oriented tutorial for running the BAT program with OpenMM/OpenMMtools. + The folder ./BAT/all-poses contains examples of input coordinate files, with a docked receptor from the 5uez crystal structure (LMCSS-5uf0\_5uez\_docked.pdb), as well as 9 docked poses for the ligand with the 5uf0 crystal structure (pose0.pdb to pose8.pdb). The docking files were generated and converted to .pdb using Autodock Vina and AutodockTools, following a protocol adapted from the CELPP challenge tutorial (https://docs.google.com/document/d/1iJcPUktbdrRftAA8cuVa32Ri1TPr2XvZVqTccDja2OM). Inside the ./all-poses folder there is also the original crystal structure file for 5uf0, in pdb format. Below we show an example of using these files to calculate the standard binding free energies of the top 5 docked poses and the crystal structure, with all the necessary steps in the calculation. # Running a sample calculation with AMBER diff --git a/doc/Quick-installation-tutorial.pdf b/doc/Quick-installation-tutorial.pdf new file mode 100644 index 0000000000000000000000000000000000000000..06fe53a8c1da01c8b93a301be032d23be8e12f66 GIT binary patch literal 63963 zcma&NQKcNxwRaFKW52XCJuP7@-Zom|Rx=$H%6W6V;_K_>7^=bIB4-IY^T;u!sXz<6Q{-^7hu|0RxgL8LuAk_R-hx>duwgg?5 zJ2kn-A4Iy99`DbW+mE*w^S-S6V>ZyxW!RkxJ$``goXZdvzg1 zvBNhUUNH=p$(>a?B}2w_3fwqTE2ezTxF~5XUMz%U)Tx-jHOx?n%3?^Kxir6I0}=-U z*;Lf2w+|)TV2CW=`dML=TsiE{>b{1V{&3hN zq*Jk5JbX~Kqv4i#k%j4*AcVQq$lNEZ-Wj{#CRn3l6xsoN+5v>%ogd=@5BU;`VC~UN z@n!o1`9h?dg6 zXisC!X;LYbJpdGCzrcfOP!cn?fYR=_Q5u|8HlioAR)>>qe_#nTMh#hLErVQIp1W8f z2MMQ;Cm;(_q9#YD`UfwXNi=QN2c}+jfrN>Q8AfkeeTINXWJ@l>5m`&>*(WSg9(*^R3t*X%&Yblh@6HuIe 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