"platforms/vscode:/vscode.git/clone" did not exist on "b16bec99a9eab3bac73e7c1f623ea2b21cb92c77"
Commented out some minor optimizations in AMOEBA that were making the forces...
Commented out some minor optimizations in AMOEBA that were making the forces incorrect. AMOEBA energies and forces now agree with TINKER to within 1e-9 (fractional energy) 1e-5 (fractional RMS force error) for NPT simulations on rectangular water boxes with PME and direct or mutual polarizability.
Showing
Please register or sign in to comment