Dear All, Is there any way to calculate the change in shape of a protein with respect to simulation time using GROMACS or VMD? By the use of the word 'shape', I mean to say 'spherical' or 'elliptical'; or more specifically the value of eccentricity of the protein wrt simulation time.
My guess is that it can be calculated from the x, y and z components of the radius of gyration of the protein wrt simulation time. Am I correct? Thanks in advance. Best regards, Sudip Sudip Das PhD Student C/o. Prof. S. Balasubramanian Molecular Simulations Lab Chemistry and Physics of Materials Unit (CPMU) Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR) Bangalore, India -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
