Changed 1. to 1.0 in energy expression
@@ -962,8 +962,8 @@ class AbsoluteAlchemicalFactory(object):
raise Exception("Nonbonded method %s not supported yet." % str(nonbonded_method))
# Add additional definitions common to all methods.
- sterics_energy_expression += "reff_sterics = sigma*((softcore_alpha*(1.-lambda_sterics)^softcore_b + (r/sigma)^softcore_c))^(1/softcore_c);" # effective softcore distance for sterics
- reff_electrostatics_expression = "reff_electrostatics = sigma*((softcore_beta*(1.-lambda_electrostatics)^softcore_e + (r/sigma)^softcore_f))^(1/softcore_f);" # effective softcore distance for electrostatics
+ sterics_energy_expression += "reff_sterics = sigma*((softcore_alpha*(1.0-lambda_sterics)^softcore_b + (r/sigma)^softcore_c))^(1/softcore_c);" # effective softcore distance for sterics
+ reff_electrostatics_expression = "reff_electrostatics = sigma*((softcore_beta*(1.0-lambda_electrostatics)^softcore_e + (r/sigma)^softcore_f))^(1/softcore_f);" # effective softcore distance for electrostatics
reff_electrostatics_expression += "ONE_4PI_EPS0 = %f;" % ONE_4PI_EPS0 # already in OpenMM units
electrostatics_energy_expression += reff_electrostatics_expression
