UNRES-Dock example output

[unres.git] / examples / UNRES-Dock / output / wham.inp

diff --git a/examples/UNRES-Dock/output/wham.inp b/examples/UNRES-Dock/output/wham.inp
new file mode 100644 (file)
index 0000000..c5882c5
--- /dev/null
+++ b/examples/UNRES-Dock/output/wham.inp
@@ -0,0 +1,69 @@
+SEED=-3059743 n_ene=19 isampl=1  nparmset=1 nq=1 pdbref          einicheck=1   &
+rescale=2 ensembles=0   cxfile delta=0.02 nslice=1 one_letter                  &
+CONSTR_HOMOL=24 BOXX=131.0 BOXY=131.0 BOXZ=131.0
+nres=314 one_letter
+XDWTTFRRVFLIDDAWRPLMEPELANPLTAHLLAEYNRRCQTEEVLPPREDVFSWTRYCTPDEVRVVIIGQDPYHHPGQA
+HGLAFSVRANVPPPPSLRNVLAAVKNCYPEARMSGHGCLEKWARDGVLLLNTTLTVKRGAAASHSRIGWDRFVGGVIRRL
+AARRPGLVFMLWGTHAQNAIRPDPRVHCVLKFSHPSPLSKVPFGTCQHFLVANRYLETRSISPIDWSVXXTNLSDIIEKE
+TGKQLVIQESILMLPEEVEEVIGNKPESDILVHTAYDESTDENVMLLTSDAPEYKPWALVIQDSNGENKIKMLX
+0
+HOMOL_DIST=0.10 HOMOL_ANGLE=1.0 HOMOL_THETA=1.0 HOMOL_SCD=1.0 DIST_CUT=15.0    &
+READ2SIGMA
+./model01.pdb
+./model02.pdb
+./model03.pdb
+./model04.pdb
+./model05.pdb
+./model06.pdb
+./model07.pdb
+./model08.pdb
+./model09.pdb
+./model10.pdb
+./model11.pdb
+./model12.pdb
+./model13.pdb
+./model14.pdb
+./model15.pdb
+./model16.pdb
+./model17.pdb
+./model18.pdb
+./model19.pdb
+./model20.pdb
+./model21.pdb
+./model22.pdb
+./model23.pdb
+./model24.pdb
+WSC=0.82686 WSCP=0.96947 WELEC=0.79373 WBOND=1.00000 WANG=0.46542              &
+WSCLOC=0.07969 WTOR=0.81684 WTORD=0.67806 WCORRH=0.00000 WCORR5=0.00000        &
+WCORR6=0.00000 WEL_LOC=0.71100 WTURN3=2.30298 WTURN4=0.86517 WTURN6=0.00000    &
+WSCCOR=0.14577 WVDWPP=0.17781 WHPB=1.00000 WSCP14=0.00000                      &
+CUTOFF=7.00000 WCORR4=0.00000
+
+NT=12 replica read_iset
+NR=1 TEMP= 280.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH=   0.00 Q0=0.00000
+NR=1 TEMP= 288.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH=   0.00 Q0=0.00000
+NR=1 TEMP= 296.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH=   0.00 Q0=0.00000
+NR=1 TEMP= 304.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH=   0.00 Q0=0.00000
+NR=1 TEMP= 312.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH=   0.00 Q0=0.00000
+NR=1 TEMP= 320.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH=   0.00 Q0=0.00000
+NR=1 TEMP= 328.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH=   0.00 Q0=0.00000
+NR=1 TEMP= 336.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH=   0.00 Q0=0.00000
+NR=1 TEMP= 342.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH=   0.00 Q0=0.00000
+NR=1 TEMP= 350.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH=   0.00 Q0=0.00000
+NR=1 TEMP= 360.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH=   0.00 Q0=0.00000
+NR=1 TEMP= 370.0 FI=  0.00000   0.00000   0.00000   0.00000   0.00000
+KH=   0.00 Q0=0.00000
+nfile_cx=1 rec_start=10   rec_end=20    totraj=24
+./unres_dock_MD000
+