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[lammps-users] Using shake with charge on O and massless site
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[lammps-users] Using shake with charge on O and massless site


From: Jo <jojo412202@...24...>
Date: Wed, 23 May 2018 13:30:37 -0400

Hello,

I would like to use the pair style lj/cut/tip4p/long.  I understand that this pair style automatically generates a massless dummy site just as in TIP4P and essentially moves the charge on the O atom to the massless dummy site for the coulombic calculation. 

I am using a model that has charge on both the O atom and the massless dummy site, and I would like to change the source code (pair_lj_cut_tip4p_long.cpp) slightly to accommodate this model.  Do you have any suggestions on how I can do so?

Thanks,

Jo