<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman,new york,times,serif;font-size:12pt">Hello,<br><br>When I am running energy minimisation of protein-peptide complex, minimised structure shows a space for the protein in water box; but peptide remains inside the box while protein is seen outside.<br><br>Same occurs when I keep pbc = xyz and/or nstcomm = 1<br>
<br>in ..top file, I am including individual posre.itp files (posre_A.itp and posre_B.itp) separately.<br><br>How should I fix this problem ?<br><br>Regards,<br>Nikhil<br></div><br>
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