Hi All，
I updated the code of sleap to read the format as we discussed. I also updated the test case under
amber/test/sleap/14scale, so we will have a standard to refer to. Please help verify that.
Sincerely,
Wei
On Feb 12, 2010, at 8:01 AM, Lachele Foley wrote:
>> It would be useful to take a look and see how hard would it be to backport this into xleap.
>
> I can take a look around the end of March. Curiosity, frustration, boredom, etc., might cause me to look before than, but no promises. Anyone else who wants to beat me to it is welcome.
>
>> Alternatively we just need to state that for glycam etc one has to use gleap/sleap now.
>
> Works for me, at least in the time being and maybe for good. Thanks, Wei!
>
>
> :-) 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: Thu, 11 Feb 2010 23:15:36
> -0500
> Subject: RE: [AMBER-Developers] SCEE and SCNB removed
>
>
>> Hi Wei,
>>
>>> 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 like this idea as well. Can we update things so that both parmxx.dat files
>> and frcmod files support this? Then we can start going through updating the
>> glycam parmxx.dat files.
>>
>>> 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.
>>
>> It would be useful to take a look and see how hard would it be to backport
>> this into xleap. Alternatively we just need to state that for glycam etc one
>> has to use gleap/sleap now.
>>
>> 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 Mon Feb 15 2010 - 07:00:03 PST
