subroutines for polarizable model#3
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jianghao123 wants to merge 32 commits intoMaginnGroup:masterfrom
jianghao123:polarizable
Open
subroutines for polarizable model#3jianghao123 wants to merge 32 commits intoMaginnGroup:masterfrom jianghao123:polarizable
jianghao123 wants to merge 32 commits intoMaginnGroup:masterfrom
jianghao123:polarizable
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emarinri
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Jul 21, 2016
Switch from equilibration to production within single simulation run.
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Several subroutines for the simulation of polarizable force field models. Modifications have been made to energy_routines.f90, run_variables.f90, type_definitions.f90. (minors changes to other files.)
New subroutines are included: shell_relax.f90, shell_gemc_nvt_volume.f90, shell_gemc_particle_transfer.f90, mpm_translate_rotate.f90.
Buckingham Exp-6 potential was also added.
Example: NPT and GEMC simulations of BK3+NaCl model. Run in opemmp parallelization, up to 16 cores.