[gmx-users] searching .tpr for position restraints

David L. Bostick dbostick at physics.unc.edu
Fri Nov 16 18:07:17 CET 2001


I would like to verify that I have input [ position_restraints ] correctly
in my topology file by viewing a resulting .tpr file and making sure grompp
has interpreted the things the way I intended.  I input the following ifdef
statement in my topology:

#include "ions_db.itp"
#ifdef RES_CL
; Position restraint for chloride PMF calculation
[ position_restraints ]
;  i funct       fcx        fcy        fcz
   1    1       0.00000      0.00000      1e-12

if I use the statement 

define = -DRES_CL

in the .mdp file, and gmxdump the resulting .tpr, what key word should I
search for in order to find the position restraint?  Where is this info


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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