Re: [gmx-users] About position restraint specification

Lee Soin wrote: There's also an option "freezegrps". When should this be used? Freeze groups: Manual section 3.3 Restraints: section 4.3 Note the fundamental difference between "fixed" and "harmonically restrained." -Justin 2009/2/23 Justin A. Lemkul mailto:jalem...@vt.edu>> Lee

Re: [gmx-users] About position restraint specification

There's also an option "freezegrps". When should this be used? 2009/2/23 Justin A. Lemkul > > > Lee Soin wrote: > >> Hello, all! >> Which option in .mdp file is used to specify position restraint and the >> corresponding force constant? >> >> > In your topology, you should have something like: >

Re: [gmx-users] About position restraint specification

Lee Soin wrote: Hello, all! Which option in .mdp file is used to specify position restraint and the corresponding force constant? In your topology, you should have something like: #ifdef POSRES #include "posre.itp" #endif The posre.itp file contains force constants; in the .mdp file you