Hello gmx-users, I have a query regarding the generalized order paprameter S2.I have performed a 50ns simulation of a protein in solution.I now want to calculate the order parameter S2 of the protein from the trajectory.I looked through the mailing list to get an idea on how to go about calculating the property.
I collected information that the tools "g_chi" and "g_rotacf" can help me perform the task. g_chi uses Phi, Psi and Omega angles to calculate it. g_rotacf can calculate it with respect to N-H bond angle. Which of the two approach would be more appropriate? Also using "g_rotacf" I am still not very clear on how to go about using the tool. Can anyone who has previuosly performed this calculation help me out. I look forward to your responses. Thank you. -- Dilraj Lama, Graduate student, Bioinformatics and Biomolecular Simualtion lab, Dept. of BSBE;IITK-kanpur, Uttar pradesh,India-208016. email:[EMAIL PROTECTED],[EMAIL PROTECTED] mob:09415473973 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php