AMBER Archive (2005)

Subject: Re: AMBER: REM mdinfo file

From: Guanglei Cui (cuigl_at_csb.sunysb.edu)
Date: Tue Mar 29 2005 - 12:00:10 CST

Dear Sergio

Can you send me a copy of your mdinfo and remlog files? I'll take a look
at them.

Regards,

Guanglei

Sergio E. Wong wrote:
> Dear amber users;
>
> I ran a replica exchange simulation and now I'm analyzing the results.
> I'm looking at the mdinfo file to get the potential energy information,
> but I notice that there is one less data point than the number of
> structures in the trajectory file. By looking at the simulation time, I'm
> guessing that it is the first trajectory point that was omitted. Oddly
> enough, the difference in simulation time between consecutive mdinfo files
> corresponds to 2 data points (which also happens to be the number of
> points my mdin file yields). So, is it the first or last energy
> calculation that is missin from the mdinfo file??
>
> Thanks
>
> -Sergio
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