Hello, everyone, I have finished a MD simulation of a short peptide. The initial conformaton of my peptide is the extended conformation, soon the peptide changed to be a helix and kept it for a long time. I would like to use g_covar to analyze my simulation with a helix conformation as my reference structure. I used hyperChem to build the same peptide with a helix conformation, then I made referrence.tpr. When I uses: g_covar -f ../full -s reference.tpr -mwa -ref
I got the following error message: Program g_covar, VERSION 3.3 Source code file: nrjac.c, line: 129 Fatal error: Error: Too many iterations in routine JACOBI Could someone tell me where I made a mistake and how to fix it? Thank you in advance! More information: all atoms'names and their sequence in reference.tpr are the same as ../full.xtc except water molecules. Dongsheng _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users 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
