From 7971e1cccfdfa16bb9dac721cab81fef33c0a965 Mon Sep 17 00:00:00 2001 From: Kurt Glaesmann Date: Wed, 26 Aug 2009 17:07:32 +0000 Subject: [PATCH] Update frg files to newest file format (add column of zeros) --- src/data/charmm_x/GLU_C.frg | 35 ++++++++++++++++--------------- src/data/charmm_x/MET_N.frg | 41 +++++++++++++++++++------------------ src/data/charmm_x/Na.frg | 7 ++++--- src/data/charmm_x/Na_M.frg | 5 +++-- 4 files changed, 46 insertions(+), 42 deletions(-) diff --git a/src/data/charmm_x/GLU_C.frg b/src/data/charmm_x/GLU_C.frg index e269f280fd..a2d110e710 100644 --- a/src/data/charmm_x/GLU_C.frg +++ b/src/data/charmm_x/GLU_C.frg @@ -3,23 +3,24 @@ # Atomic partial charges are crude guestimations # $GLU_C - 16 - 1 N NH1 1 1 1 1 -0.179830 0.000000 - 2 H H 0 0 1 1 0.081563 0.000000 - 3 CA CT1 0 0 1 1 0.074962 0.000000 - 4 HA HB 0 0 1 1 0.041965 0.000000 - 5 CB CT2 0 0 1 1 0.026653 0.000000 - 62HB HA 0 0 1 1 -0.053970 0.000000 - 73HB HA 0 0 1 1 0.046859 0.000000 - 8 CG CT2 0 0 1 1 0.023370 0.000000 - 92HG HA 0 0 1 1 -0.035379 0.000000 - 103HG HA 0 0 1 1 -0.056946 0.000000 - 11 CD CC 0 1 1 1 0.095388 0.000000 - 12 OE1 OC 0 0 1 1 -0.526577 0.000000 - 13 OE2 OC 0 0 1 1 -0.515265 0.000000 - 14 C CC 0 1 1 1 0.036838 0.000000 - 15 O OC 0 0 1 1 -0.534769 0.000000 - 16 OXT OC 0 0 1 1 -0.524861 0.000000 + 16 1 1 0 +GLU_C + 1 N NH1 1 1 0 1 1 -0.179830 0.000000 + 2 H H 0 0 0 1 1 0.081563 0.000000 + 3 CA CT1 0 0 0 1 1 0.074962 0.000000 + 4 HA HB 0 0 0 1 1 0.041965 0.000000 + 5 CB CT2 0 0 0 1 1 0.026653 0.000000 + 62HB HA 0 0 0 1 1 -0.053970 0.000000 + 73HB HA 0 0 0 1 1 0.046859 0.000000 + 8 CG CT2 0 0 0 1 1 0.023370 0.000000 + 92HG HA 0 0 0 1 1 -0.035379 0.000000 + 103HG HA 0 0 0 1 1 -0.056946 0.000000 + 11 CD CC 0 1 0 1 1 0.095388 0.000000 + 12 OE1 OC 0 0 0 1 1 -0.526577 0.000000 + 13 OE2 OC 0 0 0 1 1 -0.515265 0.000000 + 14 C CC 0 1 0 1 1 0.036838 0.000000 + 15 O OC 0 0 0 1 1 -0.534769 0.000000 + 16 OXT OC 0 0 0 1 1 -0.524861 0.000000 1 2 1 3 3 4 diff --git a/src/data/charmm_x/MET_N.frg b/src/data/charmm_x/MET_N.frg index 072300df3a..8235f8d5cc 100644 --- a/src/data/charmm_x/MET_N.frg +++ b/src/data/charmm_x/MET_N.frg @@ -3,26 +3,27 @@ # Atomic partial charges are crude guestimations # $MET_N - 19 - 1 N NH3 0 0 1 1 0.114710 0.000000 - 22H HC 0 0 1 1 0.214756 0.000000 - 33H HC 0 0 1 1 0.199641 0.000000 - 44H HC 0 0 1 1 0.212340 0.000000 - 5 CA CT1 0 0 1 1 0.111169 0.000000 - 6 HA HB 0 0 1 1 0.021244 0.000000 - 7 CB CT2 0 0 1 1 0.003817 0.000000 - 82HB HA 0 0 1 1 0.007074 0.000000 - 93HB HA 0 0 1 1 0.051393 0.000000 - 10 CG CT2 0 0 1 1 -0.042239 0.000000 - 112HG HA 0 0 1 1 0.020552 0.000000 - 123HG HA 0 0 1 1 0.059976 0.000000 - 13 SD S 0 0 1 1 -0.112570 0.000000 - 14 CE CT3 0 0 1 1 -0.025640 0.000000 - 152HE HA 0 0 1 1 0.018357 0.000000 - 163HE HA 0 0 1 1 0.041025 0.000000 - 174HE HA 0 0 1 1 0.061081 0.000000 - 18 C C 2 1 1 1 0.266430 0.000000 - 19 O O 0 0 1 1 -0.223117 0.000000 + 19 1 1 0 +MET_N + 1 N NH3 0 0 0 1 1 0.114710 0.000000 + 22H HC 0 0 0 1 1 0.214756 0.000000 + 33H HC 0 0 0 1 1 0.199641 0.000000 + 44H HC 0 0 0 1 1 0.212340 0.000000 + 5 CA CT1 0 0 0 1 1 0.111169 0.000000 + 6 HA HB 0 0 0 1 1 0.021244 0.000000 + 7 CB CT2 0 0 0 1 1 0.003817 0.000000 + 82HB HA 0 0 0 1 1 0.007074 0.000000 + 93HB HA 0 0 0 1 1 0.051393 0.000000 + 10 CG CT2 0 0 0 1 1 -0.042239 0.000000 + 112HG HA 0 0 0 1 1 0.020552 0.000000 + 123HG HA 0 0 0 1 1 0.059976 0.000000 + 13 SD S 0 0 0 1 1 -0.112570 0.000000 + 14 CE CT3 0 0 0 1 1 -0.025640 0.000000 + 152HE HA 0 0 0 1 1 0.018357 0.000000 + 163HE HA 0 0 0 1 1 0.041025 0.000000 + 174HE HA 0 0 0 1 1 0.061081 0.000000 + 18 C C 2 1 0 1 1 0.266430 0.000000 + 19 O O 0 0 0 1 1 -0.223117 0.000000 1 2 1 3 1 4 diff --git a/src/data/charmm_x/Na.frg b/src/data/charmm_x/Na.frg index 04c476710d..eded624225 100644 --- a/src/data/charmm_x/Na.frg +++ b/src/data/charmm_x/Na.frg @@ -2,6 +2,7 @@ # Atom types and connectivity were derived from coordinates # Atomic partial charges are crude guestimations # -$Na_M - 1 - 1Na Na 0 0 1 1 1.000000 0.000000 +$Na + 1 1 1 0 +Na + 1Na Na 0 0 0 1 1 1.000000 0.000000 diff --git a/src/data/charmm_x/Na_M.frg b/src/data/charmm_x/Na_M.frg index 04c476710d..ff5b7962b9 100644 --- a/src/data/charmm_x/Na_M.frg +++ b/src/data/charmm_x/Na_M.frg @@ -3,5 +3,6 @@ # Atomic partial charges are crude guestimations # $Na_M - 1 - 1Na Na 0 0 1 1 1.000000 0.000000 + 1 1 1 0 +Na_M + 1Na Na 0 0 0 1 1 1.000000 0.000000