[gmx-users] Reference file for harmonic restraints

[CROUZY Serge 119222]

Hi all,

I'm running several sequential minimizations and MD simulations with gromacs after translation of part of my system (the rest being harmonically restrained) and I'm looking for a way to specify unique reference coordinates for all simulations
The way I understand Gromacs, you define a posres.itp file called by a #define in the .mdp  but the system coordinates used for the restraints are always those read at the start of the run. This is not what I want.. I need to read coordinates to be used as reference (like the REF array in CHARMM) and run all my subsequent simulations
setting harmonic restraints to these reference coordinates...  Is there an easy way to do this ?

Thanks all for your help


Serge Crouzy PhD HDR
Groupe de Modélisation et Chimie Théorique
Laboratoire de Chimie et Biologie des Métaux
Institut de Biosciences et Biotechnologies de Grenoble
CEA Grenoble  UMR  CEA/CNRS/UJF 5249
17, rue des martyrs
38054 Grenoble Cedex 9
Bat. K  pièce 110
Tel (33)0438782963
Fax (33)0438785487
http://big.cea.fr/drf/big/CBM/GMCT