Dodanie przykladow do MD, REMD, MREMD i mikrokanonicznego

[unres.git] / examples / unres / new / microcanonical / RESPA / ff_gab / unres.csh

diff --git a/examples/unres/new/microcanonical/RESPA/ff_gab/unres.csh b/examples/unres/new/microcanonical/RESPA/ff_gab/unres.csh
new file mode 100755 (executable)
index 0000000..f8c2a4a
--- /dev/null
+++ b/examples/unres/new/microcanonical/RESPA/ff_gab/unres.csh
@@ -0,0 +1,23 @@
+#!/bin/csh -f
+setenv FGPROCS 1
+setenv POT GB
+setenv PREFIX 1L2Y_micro
+setenv OUT1FILE YES
+#-----------------------------------------------------------------------------
+setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe
+#-----------------------------------------------------------------------------
+setenv UNRES_ROOT /users/adam/unres/
+setenv DD $UNRES_ROOT/PARAM
+setenv BONDPAR $DD/bond.parm
+setenv THETPAR $DD/thetaml.5parm
+setenv ROTPAR $DD/scgauss.parm
+setenv TORPAR $DD/torsion_631Gdp.parm
+setenv TORDPAR $DD/torsion_double_631Gdp.parm
+setenv ELEPAR $DD/electr_631Gdp.parm
+setenv SIDEPAR $DD/sc_GB_opt.1e0g-52-17k-2k-newclass-shan1e9_gap8g-sc
+setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3
+setenv SCCORPAR $DD/rotcorr_AM1.parm
+setenv SCPPAR $DD/scp.parm
+setenv PATTERN $DD/patterns.cart
+#-----------------------------------------------------------------------------
+$UNRES_BIN $*