From 28990e958aec89ecf0a188ec93ebe2c836e986ca Mon Sep 17 00:00:00 2001 From: Alexey Shvetsov Date: Wed, 15 Jul 2009 16:54:11 +0400 Subject: [PATCH 2/2] Add missing hydrogen deffinitions for ATP DTHY and DADE for ffG53a6.hdb forcefield --- share/top/ffG53a6.hdb | 12 ++++++++++++ 1 files changed, 12 insertions(+), 0 deletions(-) diff --git a/share/top/ffG53a6.hdb b/share/top/ffG53a6.hdb index ee2246f..82909dc 100644 --- a/share/top/ffG53a6.hdb +++ b/share/top/ffG53a6.hdb @@ -160,3 +160,15 @@ TYRU 2 1 2 HH OH CZ CE1 VAL 1 1 1 H N -C CA +ATP 4 +2 3 AH6 AN6 AC6 AC5 +1 2 AH2* AO2* AC2* AC3* +1 2 AH3* AO3* AC3* AC2* +1 2 AH3G AO3G APG AO2G +DTHY 2 +1 1 H3 N3 C2 C4 +1 1 H6 C6 C5 N1 +DADE 3 +1 1 H2 C2 N1 N3 +1 1 H8 C8 N7 N9 +2 3 H6 N6 C6 C5 -- 1.6.3.3