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ctest dock cluster
author
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Tue, 17 Mar 2020 23:56:00 +0000
(
00:56
+0100)
committer
Cezary Czaplewski
<czarek@chem.univ.gda.pl>
Tue, 17 Mar 2020 23:56:00 +0000
(
00:56
+0100)
ctest/dock/cluster.inp
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diff --git
a/ctest/dock/cluster.inp
b/ctest/dock/cluster.inp
index
4434d1e
..
240ab1c
100644
(file)
--- a/
ctest/dock/cluster.inp
+++ b/
ctest/dock/cluster.inp
@@
-1,5
+1,5
@@
2wfu UNRES-Dock
-nres=49 one_letter rescale=2 PRINT_CART PDBOUT=1 iopt=1 temper=280.0 &
+nres=49 one_letter rescale=2 PRINT_CART PDBOUT=1 iopt=1 temper=280.0 ncut=0 &
CONSTR_HOMOL=8 &
BOXX=78.90 BOXY=78.90 BOXZ=78.90
WSC=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &