Merge branch 'prerelease-3.2.1'

[unres.git] / ctest / 1L2Y_wham.inp

diff --git a/ctest/1L2Y_wham.inp b/ctest/1L2Y_wham.inp
new file mode 100644 (file)
index 0000000..96c2309
--- /dev/null
+++ b/ctest/1L2Y_wham.inp
@@ -0,0 +1,34 @@
+SEED=-3059743 n_ene=19 isampl=1  nparmset=1 nq=1 einicheck=1                   &
+rescale=2 ensembles=0 nslice=1 delta=0.02 refstr pdbref classify cxfile
+nres=22 one_letter
+XNLYIQWLKDGGPSSGRPPPSX
+0
+WSC=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
+
+NT=8 replica read_iset
+NR=1  TEMP= 240.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 260.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 280.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 300.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 320.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 340.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 360.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+NR=1  TEMP= 390.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH= 0.0   Q0= 0.0
+nfile_cx=1 rec_start=11 rec_end=200 totraj=8
+1L2Y_remd_MD000
+CUTOFF_UP=8.0 CUTOFF_LOW=4.0 NLEVEL=-2 PDBREF                                  &
+SPLIT_BET=1 NC_FRAC_HEL=0.7 NC_FRAC_BET=0.5 NC_FRAC_PAIR=0.5 NSHIFT_PAIR=3     &
+CONT_PAIR=1 NC_FRAC_PAIR=0.5 RMS_PAIR=0
+1L2Y.pdb