added ctest/1LE1_mremd_MD000.cx for xdrf2pdb-m testing

diff --git a/ctest/1LE1_mremd_MD000.cx b/ctest/1LE1_mremd_MD000.cx
new file mode 100644 (file)
index 0000000..4cabd92
Binary files /dev/null and b/ctest/1LE1_mremd_MD000.cx differ

diff --git a/source/unres/src_MD/CMakeLists.txt b/source/unres/src_MD/CMakeLists.txt
index 26843d6..568af70 100644 (file)
--- a/source/unres/src_MD/CMakeLists.txt
+++ b/source/unres/src_MD/CMakeLists.txt
@@ -339,7 +339,7 @@ file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 "ala10 unblocked
 SEED=-1111333 MD ONE_LETTER rescale_mode=2 PDBOUT
 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
-reset_moment=1000 reset_vel=1000 MDPDB
+reset_moment=1000 reset_vel=1000
 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &