Apart from specifying -DPOSRES in your mdp file, you need to make sure that posre.itp will be included into your topology. There is usually a statement like 'ifdef POSRES ..."
Andreas ----------------------- From: gmx-users-boun...@gromacs.org [mailto:gmx-users-boun...@gromacs.org] On Behalf Of leila karami Sent: 21 October 2009 13:24 To: gmx-users@gromacs.org Subject: [gmx-users] energy minimization with position restraint how can I do energy minimization with position restraint. how I creat cooresponding mdp file? what should considered except what is seen in below mdp file. define = -DPOSRES constraints = none integrator = steep nsteps = 100 emtol = 2000 emstep = 0.01 nstcomm = 1 ns_type = grid rlist = 1 rcoulomb = 1.0 rvdw = 1.0 Tcoupl = no Pcoupl = no gen_vel = no _______________________________________________ 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
