Hello GMX users, I want to reproduce the shifted VDW force done by Gromacs but the efforts is in vain. The result given by Gromacs was slightly different(1*10^-3 depends on the atoms distance) form the result got from the way suggested by the manual.
I tested a case in which there are two atoms with a certain distance away and the result turned out that the force is different form what the way suggested by the manual on how gromacs did shift function. Do anyone have similar experience or know what is going on here? In word, I want to know exactly how gromacs treated shifted VDW. Thank in advance. Version I used: Gromacs(3.3.1) Reference: manual, 4.1.5. Modified non-bonded interaction, -- Peng Wu Students Clemson University -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! 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
