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Eric Bylaska 2023-11-09 15:10:32 -08:00 • committed by edoapra
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src/nwpw/nwpwlib/MetaDynamics/metadynamics.F
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@ -1578,7 +1578,7 @@ c **** reactive_site ****
dy = y1-y2
dz = z1-z2
call lattice_min_difference(dx,dy,dz)
r2 = (dx1**2 + dy1**2 + dz1**2)
r2 = (dx**2 + dy**2 + dz**2)
r1 = dsqrt(r2)
f = param(5+j)*dexp(-alpha*r2)
df = (-2.0d0*alpha*r1*f)