project(UNRESPACK Fortran C)
set(UNRES_MAJOR 3)
-set(UNRES_MINOR 2)
-set(UNRES_PATCH 1)
+set(UNRES_MINOR 5)
+set(UNRES_PATCH 0)
set(UNRES_VERSION ${UNRES_MAJOR}.${UNRES_MINOR}.${UNRES_PATCH})
#======================================
ENDIF (WIN32)
ENDMACRO (TODAY)
-# foramt variables used in cinfo.f
+# format variables used in cinfo.f
MACRO (CINFO_FORMAT FN VN VD)
# 50 znakowi
# 73 w ca?ej linii
# Set force field
if (NOT UNRES_FF)
- set(UNRES_MD_FF "E0LL2Y" CACHE STRING "Choose the force field, options are: GAB E0LL2Y" )
- set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y")
+ set(UNRES_MD_FF "NEWCORR" CACHE STRING "Choose the force field, options are: GAB E0LL2Y NEWCORR" )
+ set_property(CACHE UNRES_MD_FF PROPERTY STRINGS "GAB" "E0LL2Y" "NEWCORR")
endif (NOT UNRES_FF)
# Set CSA version force field
# Piasek cluster devel stuff
-option(UNRES_NA_MMCE "Kompilujemy na mmmce?" OFF )
+#option(UNRES_NA_MMCE "Kompilujemy na mmmce?" OFF )
option(UNRES_DFA "Choose whether or not to use DFA" OFF )
2wfu UNRES-Dock
nres=49 one_letter rescale=2 PRINT_CART PDBOUT=1 iopt=1 temper=280.0 ncut=0 &
- CONSTR_HOMOL=8 tormode=2 pdbref &
+ CONSTR_HOMOL=8 tormode=2 pdbref &
BOXX=78.90 BOXY=78.90 BOXZ=78.90
WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730 &
WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000 &
error=1
fi
- if [ `echo "a=$rms-8.0;if(0>a)a*=-1;a>2.0"|bc -l` != "0" ]; then
- echo 'ERROR wrong average rms for T<280 by more than 2.0'
+ if [ `echo "a=$rms-8.0;if(0>a)a*=-1;a>4.0"|bc -l` != "0" ]; then
+ echo 'ERROR wrong average rms for T<280 by more than 4.0'
error=1
fi
multichain energy test
SEED=-3059743 PDBSTART REFSTR PDBREF PDBOUT DISTCHAINMAX=100 checkgrad cart &
-tormode=2
+tormode=2 delta=1.0e-4
WSC=0.81230 WSCP=1.20420 WELEC=0.87690 WBOND=1.00000 WANG=1.97730 &
WSCLOC=0.063657 WTOR=1.41540 WTORD=0.00000 WCORRH=0.00000 WCORR5=0.00000 &
WCORR6=0.00000 WEL_LOC=0.036638 WTURN3=1.45110 WTURN4=0.00000 WTURN6=0.00000 &