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introcuction of cavity term for pepgroup for nanosphere
[unres.git]
/
source
/
unres
/
src_MD
/
CMakeLists.txt
diff --git
a/source/unres/src_MD/CMakeLists.txt
b/source/unres/src_MD/CMakeLists.txt
index
8d21134
..
a228d16
100644
(file)
--- a/
source/unres/src_MD/CMakeLists.txt
+++ b/
source/unres/src_MD/CMakeLists.txt
@@
-72,6
+72,7
@@
set(UNRES_MD_SRC0
rmsd.F
sc_move.F
sort.f
rmsd.F
sc_move.F
sort.f
+ ssMD.F
stochfric.F
sumsld.f
surfatom.f
stochfric.F
sumsld.f
surfatom.f
@@
-79,7
+80,6
@@
set(UNRES_MD_SRC0
timing.F
thread.F
unres.F
timing.F
thread.F
unres.F
- ssMD.F
)
set(UNRES_MD_SRC3
)
set(UNRES_MD_SRC3
@@
-122,6
+122,7
@@
set(UNRES_MD_PP_SRC
regularize.F
rmsd.F
sc_move.F
regularize.F
rmsd.F
sc_move.F
+ ssMD.F
stochfric.F
test.F
thread.F
stochfric.F
test.F
thread.F
@@
-301,7
+302,7
@@
target_link_libraries( UNRES_BIN-MD xdrf )
#=========================================
# Install Path
#=========================================
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
#=========================================
# TESTS
#=========================================
# TESTS
@@
-327,6
+328,13
@@
install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX})
#=========================================
# test_single_ala.sh
#=========================================
#=========================================
# test_single_ala.sh
#=========================================
+#
+# Set parmaeters depending on force field
+if(UNRES_MD_FF STREQUAL "GAB")
+ set(UNRES_BONDPAR "bond.parm")
+elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
+ set(UNRES_BONDPAR "bond_AM1.parm")
+endif(UNRES_MD_FF STREQUAL "GAB")
FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
"#!/bin/sh
FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
"#!/bin/sh
@@
-336,7
+344,7
@@
export PREFIX=ala10
UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
#-----------------------------------------------------------------------------
DD=${CMAKE_SOURCE_DIR}/PARAM
-export BONDPAR=$DD/bond.parm
+export BONDPAR=$DD/${UNRES_BONDPAR}
export THETPAR=$DD/thetaml.5parm
export ROTPAR=$DD/scgauss.parm
export TORPAR=$DD/torsion_631Gdp.parm
export THETPAR=$DD/thetaml.5parm
export ROTPAR=$DD/scgauss.parm
export TORPAR=$DD/torsion_631Gdp.parm