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…oid mc_rand is never printed
…t whether allowed or not. Only change energy if allowed. Adjust dispmag based on acceptance ratio.
…hreshold_modifier
…t of each step rather than every fragment COM being randomized.
loriab
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Feb 29, 2024
synchronized with libefp in Q-Chem 6.1
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I modified the efp.c|efp.h, mathutil.h, pol.c, private.h in the libefp src directory in order to decompose the total EFP energy and EFP energy components between a ligand of interest and all the other ligands in the system. I also modified common.c, energy.c, main.c, in order to parse in the necessary user inputs and pass the classes between the libefp library and EFPMD. I also added psp.c (pairwise_single_point) as a separate kind of simulation (runtype psp); I also included a test input (psp_0.in) in the tests/ directory.