Commit 679ca620 authored by Mark Friedrichs's avatar Mark Friedrichs
Browse files

In Ewald SR portion of code, the LJ contribution to dEdR was missing a factor...

In Ewald SR portion of code, the LJ contribution to dEdR was missing a factor of (inverseR*inverseR)
parent 49d1dd3e
...@@ -433,8 +433,7 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, RealOpenMM** at ...@@ -433,8 +433,7 @@ int ReferenceLJCoulombIxn::calculateEwaldIxn( int numberOfAtoms, RealOpenMM** at
sig2 *= sig2; sig2 *= sig2;
RealOpenMM sig6 = sig2*sig2*sig2; RealOpenMM sig6 = sig2*sig2*sig2;
RealOpenMM eps = atomParameters[ii][EpsIndex]*atomParameters[jj][EpsIndex]; RealOpenMM eps = atomParameters[ii][EpsIndex]*atomParameters[jj][EpsIndex];
dEdR += eps*( twelve*sig6 - six )*sig6*inverseR*inverseR;
dEdR += eps*( twelve*sig6 - six )*sig6;
// accumulate forces // accumulate forces
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment