X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2FMD%2Fff_gab%2Funres.csh;fp=examples%2Funres%2FMD%2Fff_gab%2Funres.csh;h=82b2f436e7e5c0c4174f26b0422aba0b6c6db62d;hb=0a11a2c4ccee14ed99ae44f2565b270ba8d4bbb6;hp=0000000000000000000000000000000000000000;hpb=5eb407964903815242c59de10960f42761139e10;p=unres.git diff --git a/examples/unres/MD/ff_gab/unres.csh b/examples/unres/MD/ff_gab/unres.csh new file mode 100755 index 0000000..82b2f43 --- /dev/null +++ b/examples/unres/MD/ff_gab/unres.csh @@ -0,0 +1,31 @@ +#!/bin/csh -f +# Script to run the program unresCSA on linux with MPICH/PBS (parallel version). +# + +setenv OUT1FILE YES +setenv FGPROCS 1 +setenv POT GB +setenv PREFIX 1L2Y_minim + +set DD = /users/adam/UNRES/PARAM +setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_GAB.exe +#setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_single_GAB.exe +#--------------------------------- +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.1gab_3S_qclass5no310-shan2-sc-16-10-8k +#setenv SIDEPAR ${DD}/scinter_LJ.parm +setenv FOURIER $DD/fourier_opt.parm.1igd_hc_iter3_3 +setenv SCPPAR $DD/scp.parm +setenv SCCORPAR $DD/rotcorr_AM1.parm + +# Pattern database +setenv PATTERN $DD/patterns.cart +#-------------------------------------------- + +$UNRES_BIN $* +