Hi all, In the OPLS-AA tip4p.itp file I see:
[ moleculetype ] ; molname nrexcl SOL 2 and [ exclusions ] 1 2 3 4 2 1 3 4 3 1 2 4 4 1 2 3 If bonded interactions are included (FLEXIBLE defined), interactions between atoms 1, 2, 3 are already excluded, right? And is it needed to have both the n-m and m-n exclusions listed? Wouldn't it be the same with this?: [ exclusions ] 1 2 3 4 2 3 4 3 4 Thanks, Ignacio -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/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/Support/Mailing_Lists
