Hi Justin, Thanks so much! :-)
I checked, and I am using no constraints. However, what if I were? If I did have constraints, then what would you recommend for the continuation keyword? Thanks! Andrew DeYoung Carnegie Mellon University --- If not using constraints, the continuation keyword is irrelevant. The key is to be sure there are truly no constraints, including any that use SHAKE or LINCS (i.e. a solute) or SETTLE (water). The water models present in Gromacs should all be rigid (i.e. constrained using SETTLE). But if you're sure there are no constraints and that this representation is proper, then you can ignore the "continuation" keyword. Saying you "think" there are no constraints means there is uncertainty, which means you have some checking to do ;) -Justin -- 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
