Simple patch for openmm_wrapper.cpp

[alexxy/gromacs.git] / src / kernel / openmm_wrapper.cpp

diff --git a/src/kernel/openmm_wrapper.cpp b/src/kernel/openmm_wrapper.cpp
index a03760817cdbeedd8fc0f705a86e5b306487095c..cdb26f58207bb041380c9b54cc654fa911c9d344 100644 (file)
--- 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 */