From 780247b0169f35b8dbed94d1ce480323bd31d43e Mon Sep 17 00:00:00 2001 From: Magnus Lundborg Date: Mon, 29 Apr 2013 21:33:52 +0200 Subject: [PATCH] Fixes "Function type U-B not implemented in ip_pert." Fixes this bug, occuring when running free energy calculations using the CHARMM ff. Refs #1115. Change-Id: Ia3becd61eca93447c936bdb3297570684ae29a28 --- src/gmxlib/topsort.c | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/gmxlib/topsort.c b/src/gmxlib/topsort.c index 95e9b14497..373da9ddbf 100644 --- a/src/gmxlib/topsort.c +++ b/src/gmxlib/topsort.c @@ -79,6 +79,12 @@ static gmx_bool ip_pert(int ftype, const t_iparams *ip) ip->restraint.up2A != ip->restraint.up2B || ip->restraint.kA != ip->restraint.kB); break; + case F_UREY_BRADLEY: + bPert = (ip->u_b.thetaA != ip->u_b.thetaB || + ip->u_b.kthetaA != ip->u_b.kthetaB || + ip->u_b.r13A != ip->u_b.r13B || + ip->u_b.kUBA != ip->u_b.kUBB); + break; case F_PDIHS: case F_PIDIHS: case F_ANGRES: -- 2.11.4.GIT