ctest wham and cluster_wham correction

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

diff --git a/ctest/1L2Y_wham.inp b/ctest/1L2Y_wham.inp
index 271c1d6..96c2309 100644 (file)
--- a/ctest/1L2Y_wham.inp
+++ b/ctest/1L2Y_wham.inp
@@ -4,54 +4,30 @@ 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=1.84316 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    &
 WVDWPP=0.23173 WHPB=1.00000 WSCCOR=0.25                                        &
 CUTOFF=7.00000 WCORR4=0.00000
 
-NT=20 replica read_iset
-NR=1  TEMP= 200.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
-NR=1  TEMP= 210.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
-NR=1  TEMP= 220.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
-NR=1  TEMP= 230.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
+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= 250.0 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= 270.0 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= 290.0 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= 310.0 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= 330.0 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= 350.0 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= 370.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
-KH= 0.0   Q0= 0.0
-NR=1  TEMP= 380.0 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=401 rec_end=500 totraj=40
-1L2Y_MD000
+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