the new adaptaions to gromacs code is debugged and seems working, the poldatatest...
commita2fcd00c43991eba5c6e55fcc0f9b3dcbc43c86d
authormohammad-ghahremanpour <ghahremanpour.gro@gmail.com>
Mon, 8 Oct 2018 13:51:51 +0000 (8 15:51 +0200)
committermohammad-ghahremanpour <ghahremanpour.gro@gmail.com>
Mon, 8 Oct 2018 13:51:51 +0000 (8 15:51 +0200)
tree2bcf616ecaf3a78637235d7f6636745a078a6bc3
parent40944213c2aab613582c137b4ad2fabde066db44
the new adaptaions to gromacs code is debugged and seems working, the poldatatest.cpp is also fixed and seems working

Change-Id: I355470ddaa8963366ca4849d623c6e37ccbf02fc
16 files changed:
src/gromacs/mdlib/shake.cpp
src/programs/alexandria/mymol.cpp
src/programs/alexandria/mymol.h
src/programs/alexandria/mymol_low.cpp
src/programs/alexandria/qgen_resp.cpp
src/programs/alexandria/tests/gentop.dat
src/programs/alexandria/tests/poldataTest.cpp
src/programs/alexandria/tests/refdata/EemTest_Bultinck.xml
src/programs/alexandria/tests/refdata/EemTest_Rappe.xml
src/programs/alexandria/tests/refdata/EemTest_Yang.xml
src/programs/alexandria/tests/refdata/PoldataTest_forceField.xml
src/programs/alexandria/tests/refdata/RespTest_AXgPolarValues.xml
src/programs/alexandria/tests/refdata/RespTest_AXgValues.xml
src/programs/alexandria/tests/refdata/RespTest_AXpValues.xml
src/programs/alexandria/tests/refdata/RespTest_AXsPolarValues.xml
src/programs/alexandria/tests/refdata/RespTest_AXsValues.xml