Re: [AMBER] Is this output OK from the hybrid remd?

From: case <>
Date: Fri, 17 Dec 2010 09:19:07 -0500

On Fri, Dec 17, 2010, Bongkeun Kim wrote:
> I just run the hybrid remd and checked the output file.
> It said ********** on EPot. Does it mean only the number is too big to
> print or is there any problem on this run?

There seems to be a problem with the restraint energy:

> EELEC = -6589.2279 EGB = -3004.6220 RESTRAINT =57092146.9150

You can't run replica exchange simulations with ntr>0 (unless, I guess, that
all replicas have the same reference structure. Also, be sure that you can
sucessfully run non-exchange simulations at each temperature of interest.


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Received on Fri Dec 17 2010 - 06:30:06 PST
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