[gmx-users] re: simulation-rigid

Frank Neuhaus f-neuhaus at northwestern.edu
Tue May 10 22:24:03 CEST 2011

I have a protein simulation in which all residues simulate correctly with
the exception of five in a loop.   These five out of 360 are in a loop (or
bend) separate from my area of interest.  Thus, I would like to treat them
as a rigid sequence.  Using the position restraints in the posre.itp file
does not help me.  I am looking for a script that I can write into my mdp
files that restricts all simulation in these five residues.   Can anyone
help me with this little issue?  Thank you.
Frank Neuhaus
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