AMBER Archive (2004)

Subject: Re: AMBER: long minimization in sander

From: Bill Ross (ross_at_cgl.ucsf.edu)
Date: Mon Oct 25 2004 - 10:09:49 CDT


> The problem is: I have made 2000O steps of min prior to my 1ns MD at
> 600K and it worked good. However, I wanted to use my same minimized
> system prior to my 300K MD but it just terminates at the beginning.

With what mdin? With what output message?

> This happens both in vacuum and explicit solvent environment...
>
> any ideas?

Mistake in mdin or choice of inpcrd,prmtop for running sander.

Bill
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