Make # Charge_Style a required keyword
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emarinri commented
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.