From b45b16bc63be64b24209c2839b79024b53665790 Mon Sep 17 00:00:00 2001 From: Justin Lemkul Date: Wed, 6 Jun 2012 20:11:26 -0400 Subject: [PATCH] Simple patch for openmm_wrapper.cpp The naming of several variables is changed to be consistent with the latest free energy changes. Allows mdrun-gpu to be compiled, which otherwise fails (as reported on gmx-developers). Change-Id: I497ba07ee6883ef78d23022450f6c3d971b2127e --- src/kernel/openmm_wrapper.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/kernel/openmm_wrapper.cpp b/src/kernel/openmm_wrapper.cpp index a03760817c..cdb26f5820 100644 --- a/src/kernel/openmm_wrapper.cpp +++ b/src/kernel/openmm_wrapper.cpp @@ -926,10 +926,10 @@ void* openmm_init(FILE *fplog, const char *platformOptStr, int atom3 = ubAtoms[offset++]; /* ubBondForce->addBond(atom1, atom3, */ bondForce->addBond(atom1, atom3, - idef.iparams[type].u_b.r13, idef.iparams[type].u_b.kUB); + idef.iparams[type].u_b.r13A, idef.iparams[type].u_b.kUBA); /* ubAngleForce->addAngle(atom1, atom2, atom3, */ angleForce->addAngle(atom1, atom2, atom3, - idef.iparams[type].u_b.theta*M_PI/180.0, idef.iparams[type].u_b.ktheta); + idef.iparams[type].u_b.thetaA*M_PI/180.0, idef.iparams[type].u_b.kthetaA); } /* Set proper dihedral terms */ -- 2.22.0