----- Original Message ----- From: subarna thakur <thakur.suba...@yahoo.co.in> Date: Saturday, May 22, 2010 19:23 Subject: [gmx-users] shake and settle To: gmx-users@gromacs.org
----------------------------------------------------------- | > Hi gmx user > I want to use shake algorithm for bonds within protein and settle algorithm > for the bonds of the water. How do I specify two different constraints > algorithm in pr.mdp file? > > Subarna Thakur [ settles ] in your water .itp file chooses settle. You can choose LINCS or SHAKE in the .mdp file. Mark -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/mailing_lists/users.php
