[gmx-users] Umbrella Sampling tutorial by Dr. Justin Lemkul
agnivogromacs14 at gmail.com
Sun Oct 26 21:32:32 CET 2014
I am following the Umbrella Sampling tutorial by Dr. Lemkul and would like
to have one of my doubts addressed :-
After using pdb2gmx on the supplied pdb file , a topology file is obtained
specifying the topology files for different protein chains in .itp format..
Inside the .itp files the inclusion of a "position restraint file" is also
specified as follows :-
; Include Position restraint file
And lastly there are .itp format position restraint files for each of the
In the tutorial it is stated that :
Modify topol_Protein_chain_B.itp to include the following lines (at the end
of the file):
My question is :-
Should I modify POSRES as POSRES_B or should I keep both portions by
including the new lines at the end?
Thanks & Regards
Grad Student, Iowa State University.
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