X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FMD%2FNose_Hoover%2Fff_gab%2Funres.csh;fp=examples%2Funres%2FMD%2FNose_Hoover%2Fff_gab%2Funres.csh;h=2652ea22fc7b639b7a5c58465559b1c6f146fbce;hb=fe9e3a2f1191191edd529c64aba73f2b98723a47;hp=0000000000000000000000000000000000000000;hpb=c89d7d207940ebb57e0042cb35ab65d0f8a4b55e;p=unres.git

diff --git a/examples/unres/MD/Nose_Hoover/ff_gab/unres.csh b/examples/unres/MD/Nose_Hoover/ff_gab/unres.csh
new file mode 100755
index 0000000..2652ea2
--- /dev/null
+++ b/examples/unres/MD/Nose_Hoover/ff_gab/unres.csh
@@ -0,0 +1,24 @@
+#!/bin/csh -f
+setenv FGPROCS 1
+setenv POT GB
+setenv PREFIX 1L2Y_MD
+setenv OUT1FILE YES
+#-----------------------------------------------------------------------------
+#setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe
+setenv UNRES_BIN /users/pk376/unres-git/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe
+#-----------------------------------------------------------------------------
+setenv DD /users/pk376/unres-git/unres/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 SCCORPAR $DD/sccor_pdb_shelly.dat
+setenv SCPPAR $DD/scp.parm
+setenv PATTERN $DD/patterns.cart
+#-----------------------------------------------------------------------------
+$UNRES_BIN $*