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jewettaij / moltemplate

A general cross-platform tool for preparing simulations of molecules and complex molecular assemblies
http://www.moltemplate.org
MIT License
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MOLC and Gay-Berne LT files changed in the examples #74

Closed hothello closed 2 years ago

hothello commented 2 years ago

Change to the LT file of MOLC example (biphenyl) to include the latest syntax of the bond_style ellipsoid. Change to the LT file of the coarse-grained example (benzene): eps0 was incorrectly set to 1, which is fine if a single species is present, but it is not if mixed interactions with other ellipsoids have to be computed. This is to reflect a request of clarification which I have received by email. I also have changed the cutoff of the benzene example, as 25 Angs are an overkill :D

jewettaij commented 2 years ago

Thanks for the update. I am also glad you are continuing to develop the MOLC related lammps pair and bond styles!