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Flexibilize MMGBSA Part 2: Post-processing. #43

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diegoenry opened this issue Jul 12, 2018 · 0 comments

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diegoenry commented Jul 12, 2018

Choice of implicit model:
igb=2,5,8 for GBSA
igb=1,3 for PBSA.
Choice of interval:
Default 10.

Input file for running GB2
&general
verbose=0,keep_files=0,interval=${INTERVAL}
/
&gb
igb=${IGB}, saltcon=0.150
/

diegoenry assigned diegoenry and donadef

diegoenry added the improvement label

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