Re: [AMBER] minimization issue (**** in rst file)

From: Chinh Su Tran To <>
Date: Tue, 21 Feb 2017 13:55:14 +0800

Dear Bill,

Thanks. Yes, it indeed is.
I looked at the min1.rst in text editor, the 2nd line of the resulting
min1.rst output contains ****, the rest looks normal. I couldn't view the
structure as it couldn't be converted because some format errors occurred.

I was searching for the cause behind since it is confusing to me that the
bash script used for this run was applied previously and it worked.

One note aside, in the beginning of the min1.out, there are some numerical
errors (represented by **** in VDWAALS results, I guess that was caused by
unreasonable distances in the initial structure, but it is resolved in the
end of the first minimization min1). Hence, I think this is not the cause.

Please help. Thanks.


On Tue, Feb 21, 2017 at 11:50 AM, Bill Ross <> wrote:

> It's the output of the run that created the .rst that needs looking at.
> Bill
> On 2/20/17 7:33 PM, Hai Nguyen wrote:
> > I didn't see any wrong in my input files.
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Received on Mon Feb 20 2017 - 22:00:03 PST
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