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=aab7235b55580cb9097b2eafb7519b6d901d7fbd;hb=6167581cc7c0c42fe1515b9ecf7e19cc8466b727;hp=2652ea22fc7b639b7a5c58465559b1c6f146fbce;hpb=3d715fcd9a4c5ccea28a8e33a8e150be82aa0cec;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 index 2652ea2..aab7235 100755 --- a/examples/unres/MD/Nose_Hoover/ff_gab/unres.csh +++ b/examples/unres/MD/Nose_Hoover/ff_gab/unres.csh @@ -4,8 +4,7 @@ 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 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