> It seems that you can modify the following line in the function > *mk_nbfp() in force.c and achieve what you want. > > C6(nbfp,atnr,i,j) = idef->iparams[k].lj.c6; (it is in line 117 > of force.c in version 3.3) > > and change it to > > C6(nbfp,atnr,i,j) = 0; > > This will set the attractive interaction between atom i & j to 0.
More correctly, it will set the coefficient of the r^6 term to zero. This alters the shape of the function for *all* r, both in the "attractive" and "repulsive" regions, such that the potential function no longer has a local minimum. As Erik pointed out, this is very different from having zero force after a certain r. Mark _______________________________________________ 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
