Oh, the thread I've read is "Re:AMBER:pH effect on protein folding"
From: Bimo Ario Tejo <bimo7.gmx.de>
Date: Fri Jul 16 2004 - 04:34:39 BST
Thanks.
tri nam Vo <mouseelephant2002.yahoo.com> wrote:
Hi Scott,
I know that Amber8 support the part MD with constan pH. But I read some threads in here which said It could be make MD with constan pH on Amber7 also (must calculate charge by other program such as TITRA or QM calculation). I've used TITRA to calculate charge of titration residues. Can anyone tell me how can I add this into forcce feild to make MD in sander?
Scott Brozell <sbrozell.scripps.edu> wrote:
Hi,
On Fri, 6 Apr 2007, tri nam Vo wrote:
> I'm studying in university in VietNam.
> I'm using Amber7.
> I want to use sander to make an MD at constan pH ( pH = 4 ->8) . I've calculated the charge on titration residua by TITRA program. But I don't know how to add this charge to MD. Can you tell me how can i do that? Thanks.
>
Constant pH simulations were added to sander in Amber8.
The current release version is Amber9.
Read section 6.11 of the Amber9 manual and upgrade.
http://amber.scripps.edu/doc9/index.html
Scott
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Received on Sun Apr 08 2007 - 06:07:45 PDT
