Hi All,
I like Lachele's suggestion, i.e.
S - N - CG - H1 1 0.02 0.0 3 SCEE=1.2 SCNB=2.0 xxxxx xxxxxxxxxxx
There cannot be blank before or after the '=' sign. The term "SCEE=xxx" can be in any location, i.e.
S - N - CG - H1 1 0.02 0.0 3 xxxx SCEE=1.2 SCNB=2.0 xxxxxxxxxxx
is also valid.
I can update the 14scale test case to the above format, so we have a standard test.
It's a relatively easy change for sleap, but at this point I am not sure how hard it would be to change
tleap/xleap.
Sincerely,
Wei
On Feb 10, 2010, at 1:08 PM, Lachele Foley wrote:
> You didn't like my suggestion? It would be easy to code and expand, if a little more tedious to use.
>
> S -N -CG-H1 1 0.02 0.0 3. {SCEE/NB 1.2 2.0} ***G06 - MT
>
> If coded appropriately, the info need not be in a particular location.
>
> The syntax could be different, too, but the following might not be unique enough:
>
> S -N -CG-H1 1 0.02 0.0 3. ***G06 - MT SCEE=1.2 SCNB=2.0
>
>
> :-) Lachele
> --
> B. Lachele Foley, PhD '92,'02
> Assistant Research Scientist
> Complex Carbohydrate Research Center, UGA
> 706-542-0263
> lfoley.ccrc.uga.edu
>
>
> ----- Original Message -----
> From: Ross Walker
> [mailto:ross.rosswalker.co.uk]
> To: 'AMBER Developers Mailing List'
> [mailto:amber-developers.ambermd.org]
> Sent: Wed, 10 Feb 2010 12:27:46
> -0500
> Subject: RE: [AMBER-Developers] SCEE and SCNB removed
>
>
>> Hi Dave,
>>
>>>> parmxx.dat
>>>>
>>>> CM-N2-CA-NC 1.1 180. 2. 1.2 2.0
>>> dac
>>>> guess, 9/94
>>>
>>> Ross...do you have a way to distinguish scnb/scee values from comments
>>> that
>>> may be present in those columns?
>>
>> No. I was hoping Wei would donate some of his genius to deal with this. The
>> other option if it can't be worked out is to use the current method gleap
>> uses in frcmod. I.e. a separate section and just add this to the parmxx.dat
>> files (glycam and weiner) as well.
>>
>> All the best
>> Ross
>>
>> /\
>> \/
>> |\oss Walker
>>
>> | Assistant Research Professor |
>> | San Diego Supercomputer Center |
>> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
>> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
>>
>> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
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>>
>>
>>
>>
>>
>>
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Received on Wed Feb 10 2010 - 18:30:03 PST
