Re: [gmx-users] energy minimization with position restraint

2009-10-21 Thread Justin A. Lemkul
leila karami wrote: 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. Reading the manual, wiki, and the many tutorials available will give you the background you need. The obvious qu

RE: [gmx-users] energy minimization with position restraint

2009-10-21 Thread Kukol, Andreas
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

[gmx-users] energy minimization with position restraint

2009-10-21 Thread leila karami
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=