DimitryASuplatov wrote:
Hello,
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
previous.
Will that do?
Create index groups for the groups to which you wish to apply position
restraints, and pass it to genrestr (in version >= 4.0) or genpr (version <=
3.3.3). Then only the selected residues will be involved in the position
restraints.
-Justin
Thanks.
SDA
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--
========================================
Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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