Hi I have observed something during em of my molceule using a self made toplogy which may or may not be a problem. Basically my molecule has 27 atoms and during em (using mdrun -v) i get a listing:
Step= 126, Dmax= 3.1e-04 nm, Epot= 1.42722e+02 Fmax= 1.54906e+02, atom= 80 This seems very strange as I don't have an atom 80. Has anyone ever observed this before or does anyone have any ideas as to what the cause of this is? Thanks Jo Joanne Hanna Department of Chemistry University of Warwick Coventry CV4 7AL (02476) 574623 [EMAIL PROTECTED] _______________________________________________ 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
