Yes. And, use a fully-patched tleap. The topology file should
contain sections for SCEE and SCNB (grep for those strings to see).
On Wed, May 16, 2012 at 5:49 PM, Urszula Uciechowska
<urszula.uciechowska.chem.umu.se> wrote:
>
> I will use amber 11. Is it still the same procedure?
>
> /Urszula
> ________________________________________
> Von: FyD [fyd.q4md-forcefieldtools.org]
> Gesendet: Mittwoch, 16. Mai 2012 21:30
> An: AMBER Mailing List
> Betreff: Re: [AMBER] 1-4 scale factors
>
> Urszula,
>
> I think you need to report which Amber version you use...
>
> regards, Francois
>
>
>> I would like to somehow use the 1-4 scale factors, could someone
>> tell me how to define it? should I do it in input file? or during
>> the topology file preparations?
>>
>>
>> | Note: 1-4 EEL scale factors were NOT found in the topology file.
>> | Using default value of 1.2.
>>
>> | Note: 1-4 VDW scale factors were NOT found in the topology file.
>> | Using default value of 2.0.
>> | Duplicated 0 dihedrals
>> | Duplicated 0 dihedrals
>
>
>
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>
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--
:-) Lachele
Lachele Foley
CCRC/UGA
Athens, GA USA
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Received on Wed May 16 2012 - 15:30:05 PDT
