Re: [AMBER] entropy-problem

From: Jason Swails <jason.swails.gmail.com>
Date: Mon, 17 May 2010 21:43:01 -0400

Hello,

30 000 steps may still not be large enough to converge to the needed gradient. Take a look at your minimization mdout files. If you scroll to the bottom, it should tell you what the gradient at the last step is, and you may be able to get a better idea of how many steps you have to run in order to get it to converge.

Another option is just to wait until we put the new version on the MM/PBSA tutorial website to download (hopefully by the end of next week).

Good luck!
Jason

--
Jason Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
On May 17, 2010, at 9:29 PM, Rilei Yu <yulaomao1983.yahoo.com.cn> wrote:
> Dear Dr. Jason,
> 
> I ever increased the number of minimization step to 20000, but it is still failed to calculate the entropy of the receptor. 
> For the 3th time, I increase it to 30000, but everything is the same.
> For the 4th time, I increase the drms to 0.002, it still does not work.
> 
> It looks like, it will not work on my system to calculate the entropy!
> 
> Can you give me more suggestions?
> 
> Rilei Yu
> 
> 
> 
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Received on Mon May 17 2010 - 19:00:06 PDT