From 3b7129f8fd5204f10d3440a664c53871327c5cdf Mon Sep 17 00:00:00 2001 From: lindahl Date: Fri, 7 Jun 2002 16:49:06 +0000 Subject: [PATCH] Added dummy construction types --- share/top/ffoplsaa.atp | 4 ++++ share/top/ffoplsaabon.itp | 8 ++------ 2 files changed, 6 insertions(+), 6 deletions(-) diff --git a/share/top/ffoplsaa.atp b/share/top/ffoplsaa.atp index 5b180453a9..0eac510c62 100644 --- a/share/top/ffoplsaa.atp +++ b/share/top/ffoplsaa.atp @@ -688,3 +688,7 @@ opls_963 12.01100 ; CF perfluoroalkanes opls_964 12.01100 ; CF4 opls_965 18.99840 ; F: perfluoroalkanes + MNH3 0.0 ; Dummy mass in rigid tetraedrical NH3 group + MCH3A 0.0 ; Dummy mass in rigid tetraedrical CH3 group + MCH3B 0.0 ; Dummy mass in rigid tetraedrical CH3 group + MW 0.0 ; Dummy mass in rigid tyrosine rings diff --git a/share/top/ffoplsaabon.itp b/share/top/ffoplsaabon.itp index 8a2a3ed4ce..7ef7f09cee 100644 --- a/share/top/ffoplsaabon.itp +++ b/share/top/ffoplsaabon.itp @@ -307,19 +307,17 @@ #ifdef HEAVY_H ; constraints for the rigid NH3 groups MNH3 CT 2 0.188929 + MNH3 CT_2 2 0.188929 MNH3 MNH3 2 0.160473 ; constraints for 1st type rigid CH3 (angle *-CT-HC is 109.5) MCH3A C 2 0.203533 MCH3A C_2 2 0.203533 - MCH3A C_3 2 0.203533 MCH3A CW 2 0.201930 MCH3A CV 2 0.201930 - MCH3A CX 2 0.201930 MCH3A CS 2 0.201129 MCH3A CA 2 0.202464 MCH3A CB 2 0.202464 MCH3A N 2 0.197052 - MCH3A NT 2 0.196964 MCH3A MCH3A 2 0.184320 ; constraints for 2nd type rigid CH3 (angle *-CT-HC is 110.7) MCH3B CT 2 0.205384 @@ -331,19 +329,17 @@ ; no heavy hydrogens. ; constraints for the rigid NH3 groups MNH3 CT 2 0.158255 + MNH3 CT_2 2 0.158255 MNH3 MNH3 2 0.080236 ; constraints for 1st type rigid CH3 (angle *-CT-HC is 109.5) MCH3A C 2 0.166040 MCH3A C_2 2 0.166040 - MCH3A C_3 2 0.166040 MCH3A CW 2 0.164312 MCH3A CV 2 0.164312 - MCH3A CX 2 0.164312 MCH3A CS 2 0.163448 MCH3A CA 2 0.164888 MCH3A CB 2 0.164888 MCH3A N 2 0.159040 - MCH3A NT 2 0.158944 MCH3A MCH3A 2 0.092160 ; constraints for 2nd type rigid CH3 (angle *-CT-HC is 110.7) MCH3B CT 2 0.167031 -- 2.11.4.GIT