> What do you catergorize as significant? The restraints will allow small
> changes in coodinates, but this should rarely be a problem.
>
> > Hold the DNA and CNT fixed
> > 500.0
>
> This is way too big a force constant. Try something about 100 times smaller.
>
> ...good luck....dac
>
Dear Professor David,
Thank you very much for your kind reply. I use Four steps MD
simulation. The initial coordinates of one of the atoms is (38.057,
25.445, 11.095), the final coordinates after 2ns is (26.565, 19.519,
1.634). I think the changes in coodinates is too big. Maybe I should
recalculate it by using a small force constant. Thanks again.
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Mon May 02 2005 - 20:53:01 PDT
