X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=examples%2Funres%2Fnew%2FMD%2FBerendsen%2Fff_1l2y%2Funres.csh;fp=examples%2Funres%2Fnew%2FMD%2FBerendsen%2Fff_1l2y%2Funres.csh;h=5db52b58a6bc73d2d0790b59646c8cf5f2a2b3c7;hb=39bffec2e960cdaa362c075425c0aa94bbd673c9;hp=633b4efec02c2dc4e49944a85f85924c4e5e11b8;hpb=036e8e1e671a1293c1f636d9246e3dfd74f38ec1;p=unres.git diff --git a/examples/unres/new/MD/Berendsen/ff_1l2y/unres.csh b/examples/unres/new/MD/Berendsen/ff_1l2y/unres.csh index 633b4ef..5db52b5 100755 --- a/examples/unres/new/MD/Berendsen/ff_1l2y/unres.csh +++ b/examples/unres/new/MD/Berendsen/ff_1l2y/unres.csh @@ -6,10 +6,12 @@ setenv OUT1FILE YES #----------------------------------------------------------------------------- #setenv UNRES_BIN /users/czarek/UNRES/export_v3/bin/unres_120111_mpich1_newparm.exe #setenv UNRES_BIN /users/pk376/unres3/master/bin/unres/MD/unres_MD_Tc-pgf90.exe -setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe +#setenv UNRES_BIN /users/adam/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe +setenv UNRES_BIN /users/pk376/unres-git/unres/bin/unres/MD/unres_ifort_MPICH_E0LL2Y.exe #----------------------------------------------------------------------------- #setenv DD /users/czarek/UNRES/export_v3/PARAM -setenv DD /users/aks255/newUNRES/unres/PARAM +#setenv DD /users/aks255/newUNRES/unres/PARAM +setenv DD /users/pk376/unres-git/unres/PARAM setenv BONDPAR $DD/bond_AM1.parm setenv THETPAR $DD/theta_abinitio.parm setenv THETPARPDB $DD/thetaml.5parm