AMBER Archive (2005)

Subject: Re: AMBER: All the tests passed except prmtop and prepin...

From: shuli (mmv_at_whu.edu.cn)
Date: Mon Apr 04 2005 - 09:56:23 CDT

David A. Case wrote:

>On Thu, Mar 31, 2005, mmv_at_whu.edu.cn wrote:
>
>
>
>>vi $AMBERHOME/test/pheTI/out.p1.dif
>>190c190
>>< Ewald error estimate: 0.5094E-16
>>---
>>
>>
>>> Ewald error estimate: 0.0000
>>>
>>>
>
>This is an innocuous difference......dac
>
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I`m sorry,I haven`t described the problem I met correctly.

I find all the differences between prmtop files and standare ones were
caused by former error of prepin files.And all of these antechamber
output files deviated from standare *.save ones at the final
columns,which meant the charge on each atom.

It seems that the deviation has exceeded the tolerance which has been
specified by the -t flag of "dacdif" command in each run script.What may
be the reason for this? Could anyone tell me how to solve the problem?

Thanks in advance for your help.

Best,

Shuli.

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