X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=ctest%2F1l2y_MIN_REGULAR_INT.inp;fp=ctest%2F1l2y_MIN_REGULAR_INT.inp;h=080fe8eea5992075ac95e158f9f37d9069332b32;hp=0000000000000000000000000000000000000000;hb=9453fc761eb545fcb727824c94d012dbf3931951;hpb=6f521277aa2a382d409f5189957283b0998b0d07

diff --git a/ctest/1l2y_MIN_REGULAR_INT.inp b/ctest/1l2y_MIN_REGULAR_INT.inp
new file mode 100644
index 0000000..080fe8e
--- /dev/null
+++ b/ctest/1l2y_MIN_REGULAR_INT.inp
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+1L2Y regularize internal coordinates starting from pdb
+SEED=-3059743 minimize regular pdbstart pdbref refstr rescale_mode=2        
+print_min_ini print_min_res print_min_stat MAXMIN=3000 MAXFUN=3500
+WLONG=1.00000 WSCP=1.23315 WELEC=0.84476 WBOND=1.00000 WANG=0.62954            &
+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    &
+WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25                                        &
+CUTOFF=7.00000 WCORR4=0.00000
+1L2Y.pdb
+ 0
+ 0