AMBER: Restart a simulation

From: <>
Date: Tue, 4 Nov 2003 20:21:03 +0100

Hye, I have a simulation that stopped, and I have a restrt file, but I am not
really sure how to use it:

I suppose I need to use irest=1, and ntx=5, but then, I am supposed to leave
the parameters for the MD as they where in the original input file, or should
I make a new input file with the parameters (ntb, ntp,...) as I want them from
the point the simulation stopped?

Also, I suppose I should not use the "-O" flag for sander, in order to get the
cordinates in the same mdcrd file where the other corrdinates are. Is this
correct? Should I do something else (beside of course using the restrt file
instead of the mincrd file) or is this all?

Thank you for your help,

Frederico Miranda

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Received on Wed Nov 05 2003 - 13:53:01 PST
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