AMBER Archive (2004)

Subject: Re: AMBER: leap.log warnings

From: scopio (scopio_at_163.com)
Date: Tue Jun 22 2004 - 19:54:37 CDT


I highly appreciate Bill Ross, D.A.C, and German Sciaini. Thank you
very much for your useful helps!!

Best Regards!

Liu

German Sciaini wrote:

> Hi Lui, Look at atom types hib., probably you have a problem
> there...with "sp2"...see leap.log and look for HCs hib..Might be you
> have to re define a new one...
>
> Luck...
>
> G.
>
>
>
> At 09:18 a.m. 21/06/2004 +0800, you wrote:
>
>> Dear Amber Users:
>>
>> When I build topology and coordinate files using leap, it looks
>> fine-- just give out a list of 'old PREP-specified impropers'. But I
>> find the leap.log shows many warnings like:
>> -------
>> ** Warning: No sp2 improper torsion term for CY-HC-CX-HC
>> atoms are: CAB HVC2 CBB HVT2
>> -------
>>
>> What does it mean? Could it has influence on MD? Any help would be
>> highly appreciated!
>>
>> Best Regards!
>>
>> Liu
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