AMBER Archive (2009)

Subject: Re: [AMBER] Re: How to solve the problem "RESTARTED DUE to LINMIN FAILURE"

From: Jianping Lin (jianpingl_at_gmail.com)
Date: Mon Aug 10 2009 - 20:23:44 CDT

Bill,

Thanks. But I only can run this minimization 6 steps. after that, the output
coordinates are all with NaN's. I can not do further simulation on that.

Jianping

On Mon, Aug 10, 2009 at 6:17 PM, Bill Ross <ross_at_cgl.ucsf.edu> wrote:

> > I still couldn't solve the "*RESTARTED DUE to LINMIN FAILURE" I had. ...
> > Can someone show me how to solve this problem?
>
> You could try ignoring the problem and go on to run your dynamics.
>
> If you really care to solve it, running a couple of ps dynamics at
> e.g. 10K might do the trick. Low-temp dynamics often works better
> than minimization at lowering energy.
>
> Bill
>
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