rmsd.F
sc_move.F
sort.f
+ ssMD.F
stochfric.F
sumsld.f
surfatom.f
timing.F
thread.F
unres.F
- ssMD.F
)
set(UNRES_MD_SRC3
regularize.F
rmsd.F
sc_move.F
+ ssMD.F
stochfric.F
test.F
thread.F
#=========================================
# Install Path
#=========================================
-install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX})
+install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
#=========================================
# TESTS
#=========================================
# 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 ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
"#!/bin/sh
UNRES_BIN=${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