[gmx-users] Incuding position restraints

DimitryASuplatov genesup at gmail.com
Sat Nov 22 19:05:39 CET 2008

I want to impose position restraints on chains a and b with fc=1000 1000
1000 but to fully release some residues at the same time.
My topology file looks like this

; Include chain topologies
#include "1klc_A.itp"		- chain a topology 
#include "posre.a.1000.itp"     - fc=1000 posres on chain a
#include "posre.a.unc.0.itp"    - fc=0 for some chain a residues
#include "1klc_B.itp"           - the same for chain b
#include "posre.b.1000.itp"
#include "posre.b.unc.0.itp"

I include topologies considering that the next will "rewrite" the
Will that do?

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