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Tsjerk / Insane

INSert membrANE - A simple, versatile tool for building coarse-grained simulation systems
GNU General Public License v2.0
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Histidine charge error #70

Closed biomolsim closed 2 years ago

biomolsim commented 2 years ago

Hello everyone,

INSANE is not able to distinguish between the "HIS" and "HIH" histidine residues with a charge of 0 and +1 respectively. Both these residues are defined in Martinize though. This should be rectified soon as it becomes critical while adding the ions.

At the moment, both the residues are assumed to be "HIS" i.e. without charge.

Tsjerk commented 2 years ago

Added.

biomolsim commented 2 years ago

Thank you, please compile it into the executable file too.