From 4f2a07e3fb51c7e237756964aeeb3381564d4844 Mon Sep 17 00:00:00 2001 From: Erik Lindahl Date: Mon, 7 Jan 2013 01:19:15 +0100 Subject: [PATCH] Fixed flop-accounting for periodic improper dihedrals Flops were incorrectly assigned as proper dihedrals. Fixes #632. Change-Id: Ifda09b9a0e6575c5f6f19f3c55979804fe1dc2eb --- src/gmxlib/ifunc.c | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/gmxlib/ifunc.c b/src/gmxlib/ifunc.c index 79ac2e2064..e2d6f79a74 100644 --- a/src/gmxlib/ifunc.c +++ b/src/gmxlib/ifunc.c @@ -112,7 +112,7 @@ const t_interaction_function interaction_function[F_NRE]= def_bonded ("RBDIHS", "Ryckaert-Bell.", 4, 6, 6, eNR_RB, rbdihs ), def_bonded ("FOURDIHS", "Fourier Dih.", 4, 4, 4, eNR_FOURDIH, rbdihs ), def_bonded ("IDIHS", "Improper Dih.", 4, 2, 2, eNR_IMPROPER,idihs ), - def_bonded ("PIDIHS", "Improper Dih.", 4, 3, 3, eNR_PROPER, pdihs ), + def_bonded ("PIDIHS", "Improper Dih.", 4, 3, 3, eNR_IMPROPER, pdihs ), def_bondedt ("TABDIHS", "Tab. Dih.", 4, 2, 2, eNR_TABDIHS, tab_dihs ), def_bonded ("CMAP", "CMAP Dih.", 5, -1, -1, eNR_CMAP, unimplemented ), def_bonded ("GB12", "GB 1-2 Pol.", 2, 4, 0, eNR_GB, unimplemented ), -- 2.22.0