X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=ctest%2F1L2Y_wham.inp;fp=ctest%2F1L2Y_wham.inp;h=96c2309b85c11b1881ebf31d95893a21976344d0;hb=513f5fb9e31afc4a12d8ae2d113f7677ef057892;hp=0000000000000000000000000000000000000000;hpb=726f5567e5b296dfadb884e2db91562c1a46536c;p=unres4.git diff --git a/ctest/1L2Y_wham.inp b/ctest/1L2Y_wham.inp new file mode 100644 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