about the second question,is that ,when i use the md as integrator,the feedback show the atomnumber of gro was not the same as top which show 0 atom? but when i use the l-bfgs as integrator, there was no wrong,and goes smoothly!
and i never know why!
3G 时 代 来 临 了，坚 决 对 传 统 邮 箱 说 不 ！
新 一
zzhwise1 wrote:
about the second question,is that ,when i use the md as integrator,the
feedback show the atomnumber of gro was not the same as top which show 0
atom? but when i use the l-bfgs as integrator, there was no wrong,and
goes smoothly!
and i never know why!
Neither will we
zzhwise1 wrote:
good everyone
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
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