So, to get a truncated octahedron, or some other shape, you use certain ratios for the box vectors as detailed in the manual. But the box vectors in the .gro file are truncated to a certain precision, so don't exactly meet these ratios. What is the consequence of not exactly meeting these ratios? It won't precisely fill space in a periodic way -- so does it mess up the pbc in some way? Anyone know? Any experiences? Should I make sure the ratios are correct up to machine precision? Is there a way to handle this more robustly?
Thanks, Michael Shirts Research Fellow Columbia University _______________________________________________ gmx-users mailing list gmx-users@gromacs.org 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
