X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2FCMakeLists.txt;fp=source%2Fcluster%2FCMakeLists.txt;h=079f4137fb4e659816f15e68e1dbd3fd71913237;hb=bc48e3463d2f03b57fcb540336e28a061f60d9ac;hp=0281f62207cbd90a59a87da77cd0c82736a7d90a;hpb=2611e37f82b576a1366c2d78fce87c1a55852037;p=unres4.git diff --git a/source/cluster/CMakeLists.txt b/source/cluster/CMakeLists.txt index 0281f62..079f413 100644 --- a/source/cluster/CMakeLists.txt +++ b/source/cluster/CMakeLists.txt @@ -199,21 +199,21 @@ export PRINTCOOR=PRINT_PDB CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_BIN} #----------------------------------------------------------------------------- DD=${CMAKE_SOURCE_DIR}/PARAM -export BONDPAR=$DD/bond_AM1.parm -export THETPAR=$DD/theta_abinitio.parm -export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm -export TORPAR=$DD/torsion_631Gdp.parm -export TORDPAR=$DD/torsion_double_631Gdp.parm -export ELEPAR=$DD/electr_631Gdp.parm -export SIDEPAR=$DD/scinter_$POT.parm -export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 -export SCPPAR=$DD/scp.parm -export SCCORPAR=$DD/sccor_am1_pawel.dat -export THETPARPDB=$DD/thetaml.5parm -export ROTPARPDB=$DD/scgauss.parm +export BONDPAR=$DD/bond_AM1_ext.parm +export THETPAR=$DD/theta_abinitio_old_ext.parm +export THETPARPDB=$DD/thetaml_ext.5parm +export ROTPARPDB=$DD/scgauss_ext.parm +export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm +export TORPAR=$DD/torsion_631Gdp_old_ext.parm +export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm +export ELEPAR=$DD/electr_631Gdp_ext.parm +export SIDEPAR=$DD/scinter_GB_ext.parm +export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3 +export SCCORPAR=$DD/sccor_am1_pawel_ext.dat +export SCPPAR=$DD/scp_ext.parm export PATTERN=$DD/patterns.cart export CONTFUNC=GB -export SIDEP=$DD/contact.3.parm +export SIDEP=$DD/contact_ext.3.parm export SCRATCHDIR=. #----------------------------------------------------------------------------- echo CTEST_FULL_OUTPUT