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--- interaction_energy_of_ligand_in_charmm [2022/01/12 09:56] – edit
+++ interaction_energy_of_ligand_in_charmm [2022/01/12 10:17] (current) – edit
@@ Line 1: / Line 1: @@
 This is a tutorial on how to calculate the interaction energy and it is worth noting that there was help from other sources such as a template code on the Charmm source codes website by Lennart Nilsson.
 Begin by downloading the source files {{ :inte.tar.gz |}}
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      inte sele segid CARA .and. resid @id end sele segid PROA .or. segid PROB end
  __Tabulating the Data__
+Author: Shyam Patel
     - Download {{ :IntEnergyComplexTab.py.zip |}}
-    - Next, upload the file to your directory and uncompress the python file. Move it to one directory outside of the range of directories you wish to tabulate. Replace startDir and endDir with the number component of the directories you wish to run the script over. Update the dir variable with anything else that may be in your directory name. Then update the fileBase variable to the name of the files you wish to tabulate in each directory (i.e inter_NUM.dat).
+    - Next, uncompress and upload the .py file to your directory and uncompress the python file. Move it to one directory outside of the range of directories you wish to tabulate. Replace startDir and endDir with the number component of the directories you wish to run the script over. Update the dir variable with anything else that may be in your directory name. Then update the fileBase variable to the name of the files you wish to tabulate in each directory (i.e inter_NUM.dat).
     -After, activate your anaconda environment (if you don't have anaconda installed, go to the anaconda page for linux and download it your home directory).