Recenter with rRESPA integrator

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1

Dear LAMMPS users,

I use the rRESPA integrator in my simulations and everything seems to work fine except the fix recenter. There is no error/warning message, but the center of mass of the supposed recentered group moves whereas it does not using the Verlet integrator. I saw on the following thread that the issue has already been reported, but I am not sure of what must be modify in the code to make the fix recenter compatible with rRESPA :
http://sourceforge.net/p/lammps/mailman/message/26955555/
Does anyone who knows the code could help me with that ?

Best regards,
Nicolas Voeltzel

2

The fix_recenter.cpp source file would need some methods
added to it, to be compatible with rRESPA.

Steve

3

Thank you Steve for your answer.
I'm not familiar with LAMMPS' code and not a lot much with c++.
Is that something that can be easily done copying a method that already exist in an other function ?

Nicolas

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