X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=examples%2Funres%2FMD%2Fff_gab%2Funres_single.sh;fp=examples%2Funres%2FMD%2Fff_gab%2Funres_single.sh;h=0000000000000000000000000000000000000000;hp=0576f874e39aea8bbeceb901d1c110554195ceb7;hb=2a226bfc86eabc6e4eae0c3ad1cbc3cb5417a05a;hpb=a0e685f844163003749ba91dfbf4644bcc8cfa30 diff --git a/examples/unres/MD/ff_gab/unres_single.sh b/examples/unres/MD/ff_gab/unres_single.sh deleted file mode 100755 index 0576f87..0000000 --- a/examples/unres/MD/ff_gab/unres_single.sh +++ /dev/null @@ -1,20 +0,0 @@ -#!/bin/sh -export POT=$1 -export PREFIX=$2 -#----------------------------------------------------------------------------- -UNRES_BIN=../../../../bin/unres/MD/unres_ifort_single_GAB.exe -#----------------------------------------------------------------------------- -DD=../../../../PARAM -export BONDPAR=$DD/bond.parm -export THETPAR=$DD/thetaml.5parm -export ROTPAR=$DD/scgauss.parm -export TORPAR=$DD/torsion_631Gdp.parm -export TORDPAR=$DD/torsion_double_631Gdp.parm -export ELEPAR=$DD/electr_631Gdp.parm -export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k -export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3 -export SCPPAR=$DD/scp.parm -export SCCORPAR=$DD/rotcorr_AM1.parm -export PATTERN=$DD/patterns.cart -#----------------------------------------------------------------------------- -$UNRES_BIN