[gmx-users] bond lost!
zzhwise1 at 163.com
Mon Sep 18 07:30:01 CEST 2006
i have 2 questions :
1) when i optimized my system of CH3(CH2)13COOH chains with l-bfgs for 5000steps,but it stopped at 467th step,and i found the conformation break,8chains'lost the C-OH bonds,why there was this and what cause this?was this the wrong itp or mdp?
2) when i change the mdp with md,then show the gro atomnumber not incorred with top?why?i still could not find out the reason!
can anyone help me?
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