after a successful MC run, I used the transrot function in Hippo and know some simple questions came up to understand and make it use correctly.
How I used it : I created a new folder, copied the hippo executable, oplsa forcefield, movie.pdb and the used hippo_input.txt in it. Afterwards I just changed the mode in the hippo_input.txt into "transrot scan" and started hippo again.
The recieved output: I got a direct output in my terminal and 3 separate files
- e_z_movie.dat
e_z_theta_matrix_movie.dat
e_z_theta_movie.dat
I have read your publication in which you show the corresponding transrot plots:
Ulmschneider MB, Sansom MS, and Di Nola A. Evaluating tilt angles of membrane-associated helices: comparison of computational and NMR techniques. Biophys J 2006 Mar 1; 90(5) 1650-60. doi:10.1529/biophysj.105.065367 pmid:16339877. PubMed HubMed [BJ2006]
Which energies do you use for the plotting (z-axis) ? The generalized born or the complete energy "E" ?
In my case, the simulation produced extreme high values for both energies in compare to your values (e.g. AchR M2 has a range of -4 to 0 on the z-axis).
I'm really sorry for all this rookie questions, but I need this answers to understand this function of hippo and avoid greater problems/failures. I'm really thankful for every help !
Your M.kalavera