AMBER Archive (2004)

Subject: Re: AMBER: restart calculation

From: David A. Case (case_at_scripps.edu)
Date: Tue Nov 23 2004 - 10:39:37 CST

On Tue, Nov 23, 2004, tang kwa wrote:

> I have to perfrom the next step by
> using the file.restrt to be a coordinate file. So I
> have set ntx=1 and irest = 0.

This sound incorrect. Use "file.restart" as the input coordinates for
the next step of dynamics, and set ntx=5 and irest=1.

..dac

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