Dear Amir: Generally your intuition is the only reason. For the standard FFs these values are given being 0.5, 0.83, 1... Only if you try to fit the potential energy surface, the motives of these numbers usage are clearer.
Dr. Vitaly Chaban > > Hi All, > > I was just wondering whether someone knows what are the considerations in > choosing the values for* fudgeLJ* and *fudgeQQ* in the [defaults] section of > the *.itp file. (these two factors multiply the 1-4 LJ interactions and > the electrostatic interactions , respectively) > > the manual doesn't say much but using defaults of 1.0, but I wanted to know > whether one should change those and if so, on what cases? > > Many Thanks, > Amir -- 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
