[gmx-users] input grofile for position restraints

[David L. Bostick]

I know it is possible to give an additional input gro file for position
restraints during simulation and that otherwise the initial coordinates in
the original input file will be taken for the restraints.  Is it possible
to use this sort of capability for "targeted dynamics?"  In other words, if
I have say a protein in solvent and wish to impose restraints only on the
protein backbone to force the protein from one x-ray crystallographically
determined conformation to another, does the additional gro file giving the
restraint equilibrium coordinates have to have the same number of particles
as the entire system?

Thanks,
David

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David Bostick					Office: 262 Venable Hall
Dept. of Physics and Astronomy			Phone:  (919)962-0165
Program in Molecular and Cellular Biophysics
UNC-Chapel Hill
CB #3255 Phillips Hall				dbostick at physics.unc.edu
Chapel Hill, NC 27599	           		http://www.unc.edu/~dbostick
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