Dear sir:
In my process , I did follow the Tutorial A13,but I come across another problem that the software let you to set a box when you set ntb = 1 . I want to ask whether the tools which is used to establish the Crystal in AmberTools 1.5 make the structure established containing the periodic boudary conditions . If they make the structure estabished containing periodic boundary conditions ,why the software ask for your setting box (ntb=1).
Yours Sincerely
2011-6-6
2011-06-06
hanlu0366
发件人： case
发送时间： 2011-06-05 22:26:49
收件人： AMBER Mailing List
抄送：
主题： Re: [AMBER] Simulating a periodic System about Molecular Crystal
On Sun, Jun 05, 2011, hanlu0366 wrote:
>
> I am simulating a Molecular Crystal by AmberTools 1.5 & Amber 11. I
> established a pdb of supercell sucessfully by methods in Amber turials
Have you tried to follow Tutorial A13? That should help a lot in setting up
crystal simulations. You would ordinarily *not* use setBox in LEaP, but the
more specialized preparation tools listed there.
...good luck....dac
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Received on Sun Jun 05 2011 - 21:00:03 PDT
