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Is your feature request related to a problem? Please describe.
Users have requested that the keyword # Charge_Style is required instead of optional. Currently, if this keyword is not found, the electrostatic style is set to none and thus no electrostatic interactions are required.
Describe the solution you'd like
Make it a required keyword or set ewald as a default. For the first option, the user must decide if electrostatic computation is relevant for the problem. An alternative solution is to make ewald as a default and always compute electrostatic interactions. It seems to me that both options are safe. The second would involve a higher computational for uncharged systems if the keyword is not specified.
Additional context
mosdef_cassandra uses ewald as a default.
The text was updated successfully, but these errors were encountered:
Is your feature request related to a problem? Please describe.
Users have requested that the keyword
# Charge_Style
is required instead of optional. Currently, if this keyword is not found, the electrostatic style is set tonone
and thus no electrostatic interactions are required.Describe the solution you'd like
Make it a required keyword or set
ewald
as a default. For the first option, the user must decide if electrostatic computation is relevant for the problem. An alternative solution is to makeewald
as a default and always compute electrostatic interactions. It seems to me that both options are safe. The second would involve a higher computational for uncharged systems if the keyword is not specified.Additional context
mosdef_cassandra
usesewald
as a default.The text was updated successfully, but these errors were encountered: