From da9ea164914b44f37b8fa630472280273156357e Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Sun, 27 Aug 2017 13:04:43 +0200 Subject: [PATCH] new ff correction --- files/pbs8_new.csh | 2 +- files/pbs_md_new.csh | 2 +- files/pbs_new.csh | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/files/pbs8_new.csh b/files/pbs8_new.csh index 0382652..241de6e 100755 --- a/files/pbs8_new.csh +++ b/files/pbs8_new.csh @@ -12,7 +12,7 @@ setenv THETPARPDB $DD/thetaml_ext.5parm setenv ROTPARPDB $DD/scgauss_ext.parm setenv ROTPAR $DD/rotamers_AM1_aura_ext.10022007.parm setenv TORPAR $DD/tor_opt_iter1_7p_old-ext.parm -setenv TORDPAR $DD/pot_tord_G631_DIL_ext.parm +setenv TORDPAR $DD/torsion_double_631Gdp_old_ext.parm setenv ELEPAR $DD/electr_631Gdp_ext.parm setenv SIDEPAR $DD/sc_GB_opt_iter1_7p_old-ext_lip.parm setenv FOURIER $DD/fourier_opt_iter1_7p_old-ext.parm diff --git a/files/pbs_md_new.csh b/files/pbs_md_new.csh index 6a678a8..177085f 100755 --- a/files/pbs_md_new.csh +++ b/files/pbs_md_new.csh @@ -12,7 +12,7 @@ setenv THETPARPDB $DD/thetaml_ext.5parm setenv ROTPARPDB $DD/scgauss_ext.parm setenv ROTPAR $DD/rotamers_AM1_aura_ext.10022007.parm setenv TORPAR $DD/tor_opt_iter1_7p_old-ext.parm -setenv TORDPAR $DD/pot_tord_G631_DIL_ext.parm +setenv TORDPAR $DD/torsion_double_631Gdp_old_ext.parm setenv ELEPAR $DD/electr_631Gdp_ext.parm setenv SIDEPAR $DD/sc_GB_opt_iter1_7p_old-ext_lip.parm setenv FOURIER $DD/fourier_opt_iter1_7p_old-ext.parm diff --git a/files/pbs_new.csh b/files/pbs_new.csh index 5d733f6..45f19fd 100755 --- a/files/pbs_new.csh +++ b/files/pbs_new.csh @@ -12,7 +12,7 @@ setenv THETPARPDB $DD/thetaml_ext.5parm setenv ROTPARPDB $DD/scgauss_ext.parm setenv ROTPAR $DD/rotamers_AM1_aura_ext.10022007.parm setenv TORPAR $DD/tor_opt_iter1_7p_old-ext.parm -setenv TORDPAR $DD/pot_tord_G631_DIL_ext.parm +setenv TORDPAR $DD/torsion_double_631Gdp_old_ext.parm setenv ELEPAR $DD/electr_631Gdp_ext.parm setenv SIDEPAR $DD/sc_GB_opt_iter1_7p_old-ext_lip.parm setenv FOURIER $DD/fourier_opt_iter1_7p_old-ext.parm -- 1.7.9.5