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cmake multichain wham cluster_wham -mcmodel=medium
[unres.git]
/
ctest
/
prota_ENE.inp
diff --git
a/ctest/prota_ENE.inp
b/ctest/prota_ENE.inp
index
9bf9e5b
..
debdc43
100644
(file)
--- a/
ctest/prota_ENE.inp
+++ b/
ctest/prota_ENE.inp
@@
-1,10
+1,10
@@
-Test energii - 1bdd - pdbstart
-SEED=-3059743 energy pdbstart pdbref refstr rescale_mode=2
+Test energii - 1bdd - pdbstart unres_pdb
+SEED=-3059743 energy pdbstart pdbref refstr rescale_mode=2 unres_pdb energy_dec
WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954 &
-WSCLOC=0.10554 WTOR=1.84316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
+WSCLOC=0.10554 WTOR=1.34316 WTORD=1.26571 WCORRH=0.19212 WCORR5=0.00000 &
WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
WCORR6=0.00000 WEL_LOC=0.37357 WTURN3=1.40323 WTURN4=0.64673 WTURN6=0.00000 &
-WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.0 &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25 &
CUTOFF=7.00000 WCORR4=0.00000
CUTOFF=7.00000 WCORR4=0.00000
-prota.pdb
+prota_unres.pdb
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