Poprawione przyklady do pola ff_gab (zmieniony potencjal SIDEPAR na: sc_GB_opt.1gab_3...

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

diff --git a/examples/unres/MD/microcanonical/RESPA/ff_gab/unres.csh b/examples/unres/MD/microcanonical/RESPA/ff_gab/unres.csh
index 3759520..d09c98e 100755 (executable)
--- a/examples/unres/MD/microcanonical/RESPA/ff_gab/unres.csh
+++ b/examples/unres/MD/microcanonical/RESPA/ff_gab/unres.csh
@@ -4,8 +4,7 @@ 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_BIN /users/pk376/unres-git/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe
+setenv UNRES_BIN /users/pk376/unres-git/unres/build/source/unres/src_MD/unres_ifort_MPICH_GAB.exe
 #-----------------------------------------------------------------------------
 setenv DD /users/pk376/unres-git/unres/PARAM
 setenv BONDPAR $DD/bond.parm
@@ -14,9 +13,8 @@ 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 SIDEPAR $DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 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