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Is the sigma term of the lennard-jones potential affected when alchemically modifying sterics?
If so, I'd like the option to only apply it to epsilon. Can somebody point me to where I can make this edit?
I'm assuming it's in alchemy.py but I can't figure out where.
Thank you,
Dan
The text was updated successfully, but these errors were encountered:
Thank you, @zhang-ivy.
I assume I can change the line in exceptions_sterics_energy_expression from: 'reff_sterics = sigma*((softcore_alpha*(1.0-({0}))^softcore_b + (r/sigma)^softcore_c))^(1/softcore_c);')\ .format(lambda_variable_name)
to: 'reff_sterics = sigma*((softcore_alpha*(1.0)^softcore_b + (r/sigma)^softcore_c))^(1/softcore_c);')
I will see what happens.
Dan
Is the sigma term of the lennard-jones potential affected when alchemically modifying sterics?
If so, I'd like the option to only apply it to epsilon. Can somebody point me to where I can make this edit?
I'm assuming it's in alchemy.py but I can't figure out where.
Thank you,
Dan
The text was updated successfully, but these errors were encountered: