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 <jalem...@vt.edu <mailto:jalem...@vt.edu>>
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
can "define = -DPOSRES"
-Justin
--
Sun Li
Department of Physics
Nanjing University, China
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========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu <http://vt.edu/> | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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--
Sun Li
Department of Physics
Nanjing University, China
--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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