Hi Dear Gromacs Users, i have read different post, of how to use settle for water and other constrain algorithm like shake or lincs for non-water bond, this can be use by adding
-DFLEXIBLE, lincs non-water ? In old post, some of you said, that Flexible model should be use only for EM , and not for MD, so how is the correct way to use settle in MD simulations? or in the topol.top or water.itp put [constraints] ? Thanks in advances for the help Andres -- View this message in context: http://gromacs.5086.x6.nabble.com/SETTLE-and-LINCS-tp5015033.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to [email protected].
