Hi, I am using SHAKE to constrain bonds during my simulations. If I use constraints=all-atoms, my simulations seem to be running fine. But, If I use constraints = h-bonds to constrain only hydrogen atoms attached to heavy atoms, my simulations seem to crash. Does any one know how much of a difference does it make, if one uses on set over the other? Also, if it does, what would be the best way to correct the error? Thanks a lot. Sincerely Ram
Sekar Ramachandran Research Associate 316 Baker Laboratories DEpartment of Chemistry and Chemical Biology Cornell University Ithaca 14853 phone:607-254-6767 __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! Mail has the best spam protection around http://mail.yahoo.com _______________________________________________ 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
