Remove pbc conditions

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nacho tumas

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Nov 13, 2023, 10:35:30 AM11/13/23
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Hi everybody! 
I want to ask you if is correct to use gmx_MMPBSA with a trajectory that has the solvent box expanded due to the usage of "-pbc nojump".
 Which command to remove PBC conditions do you recommend? 

marioe911116

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Nov 13, 2023, 3:41:55 PM11/13/23
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The explicit solvent is not needed to perform MMPB(GB)SA calculations. As long as the complex is not "broken" due to PBC it should work fine. For more info, please check:

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