X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=ctest%2F1l2y_MIN_REGULAR_INT.inp;fp=ctest%2F1l2y_MIN_REGULAR_INT.inp;h=7fad72943071eeb23a3cd5107964242101c1da18;hb=8d360cbf806edd2d65198edb005954ddc46cca01;hp=0000000000000000000000000000000000000000;hpb=448d3fa03a35e72321187b33bbc3a05b2ba01b3a;p=unres.git

diff --git a/ctest/1l2y_MIN_REGULAR_INT.inp b/ctest/1l2y_MIN_REGULAR_INT.inp
new file mode 100644
index 0000000..7fad729
--- /dev/null
+++ b/ctest/1l2y_MIN_REGULAR_INT.inp
@@ -0,0 +1,11 @@
+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=1.84316 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=0.0                                         &
+CUTOFF=7.00000 WCORR4=0.00000
+1L2Y.pdb
+ 0
+ 0