Ligand jump out of the protein through NPT ensemle runs

From: mahdi K (mahdikalhori_93_at_yahoo.com)
Date: Fri Nov 25 2016 - 06:40:31 CST

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Hi,
In the MD simulation of 1 ligand docked in the host chain of a 2chain protein, After nve, nvt when i do NPT ensemble, after visualizing the trajectory files, at the beginning of NPT frames i can see the ligand displacement while the protein(host chain) remains in its place!
I tried the full complex(2 chain protein and 1 ligand) and this time, with the commence of NPT frames, the ligand and its host chain remain in their place but the other chain jump some where else!
TnX in advance

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