From 3401be7ab291750d1c8cf736e35562480a70570b Mon Sep 17 00:00:00 2001 From: Alexey Shvetsov Date: Wed, 15 Jul 2009 16:50:27 +0400 Subject: [PATCH 1/2] Rename atoms in ATP rtp entry for ffG53a6 forcefield to make it work with pdb files wich cannot contain atom names longer then 4 symbols --- share/top/ffG53a6.rtp | 116 ++++++++++++++++++++++++------------------------ 1 files changed, 58 insertions(+), 58 deletions(-) diff --git a/share/top/ffG53a6.rtp b/share/top/ffG53a6.rtp index ef46d01..f1eb86b 100644 --- a/share/top/ffG53a6.rtp +++ b/share/top/ffG53a6.rtp @@ -10089,18 +10089,18 @@ FC10A FC4A FN5 FC5A gi_1 AC5* CH2 0.00000 8 AO5* OA -0.36000 9 APA P 0.70500 9 -AO1PA OM -0.63500 9 -AO2PA OM -0.63500 9 -AO3PA OA -0.36000 10 +AO1A OM -0.63500 9 +AO2A OM -0.63500 9 +AO3A OA -0.36000 10 APB P 0.70500 10 -AO1PB OM -0.63500 10 -AO2PB OM -0.63500 10 -AO3PB OA -0.36000 11 +AO1B OM -0.63500 10 +AO2B OM -0.63500 10 +AO3B OA -0.36000 11 APG P 0.63000 11 -AO1PG OM -0.63500 11 -AO2PG OM -0.63500 11 -AO3PG OA -0.54800 11 -AH3PG H 0.39800 11 +AO1G OM -0.63500 11 +AO2G OM -0.63500 11 +AO3G OA -0.54800 11 +AH3G H 0.39800 11 [ bonds ] AN9 AC4 gb_10 AN9 AC8 gb_10 @@ -10128,18 +10128,18 @@ AH3PG H 0.39800 11 AO3* AH3* gb_1 AC5* AO5* gb_20 AO5* APA gb_28 - APA AO1PA gb_24 - APA AO2PA gb_24 - APA AO3PA gb_28 -AO3PA APB gb_28 - APB AO1PB gb_24 - APB AO2PB gb_24 - APB AO3PB gb_28 -AO3PB APG gb_28 - APG AO1PG gb_24 - APG AO2PG gb_24 - APG AO3PG gb_28 -AO3PG AH3PG gb_1 + APA AO1A gb_24 + APA AO2A gb_24 + APA AO3A gb_28 + AO3A APB gb_28 + APB AO1B gb_24 + APB AO2B gb_24 + APB AO3B gb_28 + AO3B APG gb_28 + APG AO1G gb_24 + APG AO2G gb_24 + APG AO3G gb_28 + AO3G AH3G gb_1 [ exclusions ] ; ai aj AN9 AC2 @@ -10156,9 +10156,9 @@ AO3PG AH3PG gb_1 AC6 AC8 AC5 AC1* AN7 AC1* -AO3PB AH3PG -AO1PG AH3PG -AO2PG AH3PG + AO3B AH3G + AO1G AH3G + AO2G AH3G [ angles ] ; ai aj ak gromos type AC4 AN9 AC8 ga_7 @@ -10198,27 +10198,27 @@ AO2PG AH3PG AC3* AO3* AH3* ga_12 AC4* AC5* AO5* ga_9 AC5* AO5* APA ga_26 - AO5* APA AO1PA ga_14 - AO5* APA AO2PA ga_14 - AO5* APA AO3PA ga_5 -AO1PA APA AO2PA ga_29 -AO1PA APA AO3PA ga_14 -AO2PA APA AO3PA ga_14 - APA AO3PA APB ga_26 -AO3PA APB AO1PB ga_14 -AO3PA APB AO2PB ga_14 -AO3PA APB AO3PB ga_5 -AO1PB APB AO2PB ga_29 -AO1PB APB AO3PB ga_14 -AO2PB APB AO3PB ga_14 - APB AO3PB APG ga_26 -AO3PB APG AO1PG ga_14 -AO3PB APG AO2PG ga_14 -AO3PB APG AO3PG ga_5 -AO1PG APG AO2PG ga_29 -AO1PG APG AO3PG ga_14 -AO2PG APG AO3PG ga_14 - APG AO3PG AH3PG ga_12 + AO5* APA AO1A ga_14 + AO5* APA AO2A ga_14 + AO5* APA AO3A ga_5 + AO1A APA AO2A ga_29 + AO1A APA AO3A ga_14 + AO2A APA AO3A ga_14 + APA AO3A APB ga_26 + AO3A APB AO1B ga_14 + AO3A APB AO2B ga_14 + AO3A APB AO3B ga_5 + AO1B APB AO2B ga_29 + AO1B APB AO3B ga_14 + AO2B APB AO3B ga_14 + APB AO3B APG ga_26 + AO3B APG AO1G ga_14 + AO3B APG AO2G ga_14 + AO3B APG AO3G ga_5 + AO1G APG AO2G ga_29 + AO1G APG AO3G ga_14 + AO2G APG AO3G ga_14 + APG AO3G AH3G ga_12 [ impropers ] ; ai aj ak al gromos type AN9 AC4 AC5 AN7 gi_1 @@ -10265,18 +10265,18 @@ AO2PG APG AO3PG ga_14 AO2* AC2* AC3* AO3* gd_18 AC4* AC3* AO3* AH3* gd_23 AC4* AC5* AO5* APA gd_29 - AC5* AO5* APA AO3PA gd_19 - AC5* AO5* APA AO3PA gd_22 - AO5* APA AO3PA APB gd_19 - AO5* APA AO3PA APB gd_22 - APA AO3PA APB AO3PB gd_19 - APA AO3PA APB AO3PB gd_22 -AO3PA APB AO3PB APG gd_19 -AO3PA APB AO3PB APG gd_22 - APB AO3PB APG AO3PG gd_19 - APB AO3PB APG AO3PG gd_22 -AO3PB APG AO3PG AH3PG gd_19 -AO3PB APG AO3PG AH3PG gd_22 + AC5* AO5* APA AO3A gd_19 + AC5* AO5* APA AO3A gd_22 + AO5* APA AO3A APB gd_19 + AO5* APA AO3A APB gd_22 + APA AO3A APB AO3B gd_19 + APA AO3A APB AO3B gd_22 + AO3A APB AO3B APG gd_19 + AO3A APB AO3B APG gd_22 + APB AO3B APG AO3G gd_19 + APB AO3B APG AO3G gd_22 + AO3B APG AO3G AH3G gd_19 + AO3B APG AO3G AH3G gd_22 [ PMB ] [ atoms ] -- 1.6.3.3