From: Gianluca Interlandi (gianluca_at_u.washington.edu)
Date: Thu Feb 20 2014 - 13:15:51 CST
Hi Kenno,
I used CHARMM-GUI's Glycan Reader a few weeks ago. Extremely valuable! I'm
just curious: do you mind sharing some tips about the "optimization" part
that you mention?
Gianluca
On Thu, 20 Feb 2014, Kenno Vanommeslaeghe wrote:
> Yes, CHARMM-GUI does use our CGenFF program in the back-end when it
> encounters non-biomolecules. So it does parameter assignment. Though some
> people use different terminology, we define parameterization := (parameter
> assignment + optimization). CHARMM-GUI does not do optimization.
>
> As an aside, CHARMM-GUI also has a unique and powerful function to generate
> carbohydrate structures: Glycan Reader (but that one doesn't generate
> parameters in the process).
>
>
>
> On 02/20/2014 01:08 PM, Gianluca Interlandi wrote:
>> Have a look at
>>
>> charmm-gui.org
>>
>> On Thu, 20 Feb 2014, Peter Reinke wrote:
>>
>>> Hi all,
>>>
>>> Any suggestions of tools to parameterize molecules with Charmm force
>>> field?
>>>
>>> Thanks for your attention,
>>> Peter
>>>
>>>
>>
>> -----------------------------------------------------
>> Gianluca Interlandi, PhD gianluca_at_u.washington.edu
>> +1 (206) 685 4435
>> http://artemide.bioeng.washington.edu/
>>
>> Research Scientist at the Department of Bioengineering
>> at the University of Washington, Seattle WA U.S.A.
>> -----------------------------------------------------
>>
>
>
-----------------------------------------------------
Gianluca Interlandi, PhD gianluca_at_u.washington.edu
+1 (206) 685 4435
http://artemide.bioeng.washington.edu/
Research Scientist at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
-----------------------------------------------------
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