Re: about angles in coordination complexes

From: luca belmonte (lucabelmonte_at_gmail.com)
Date: Mon Jan 26 2015 - 10:55:10 CST

I am already familiar with patches and I have to admit that I never thought
to them under this perspective.

I'll try with the solution proposed by Norman and with the patch.

Thank you for the suggestions.

2015-01-26 17:50 GMT+01:00 Jrme Hnin <jerome.henin_at_ibpc.fr>:

> You'll need to create and apply a patch, which is like a special residue
> that modifies an existing topology.
> http://www.charmm.org/documentation/c34b1/struct.html#%20Patch
>
> You can find an example in the standard CHARMM topology for proteins is
> you look for the patch for disulfide bonds (called DISU).
>
> That patch is applied in the following psfgen example:
> http://www.ks.uiuc.edu/Research/namd/2.9/ug/node17.html
>
> Jerome
>
>
> On 26 January 2015 at 17:28, luca belmonte <lucabelmonte_at_gmail.com> wrote:
>
>> Yes, in the QM calculations I have all of them, but I did not mapped them
>> into the par file.
>>
>> What I have done is to map everything related to the methanethiol group
>> of the cysteine residue of the top/par files but I did not mapped any angle
>> between the sulphurs of different cysteines (the S-M2+-S angle you said)--001a11340c68504cb7050d9100c5--

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