Hello, I am attempting to restrain an ice layer in a system with liquid water. I initially considered using position restraints, but it seems like GROMACS has a few quirks that make that difficult: you have to create a new .itp and define the crystal water as different from the liquid water, then use constraints instead of settle, etc.
So I was wondering, is there was a way to achieve this (restraint of the ice layer) with the pull code? This would be extra helpful since I want to use the free energy code also to slowly relax the restraint and allow the ice to become liquid water. This requires the restraint of many atoms though, not just one center of mass, so I don't know if this is possible. Any suggestions are welcome, and apologies if this is a duplicate (I had trouble with the mailing system). Thanks, Dan -- 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 gmx-users-requ...@gromacs.org.
