[gmx-users] adding metal-bonding parameters to a force field

[Ahmet yıldırım]

There are both Zn-OH(zinc-hydroxyl) and Zn-H2O (zinc-water) bond in
structure, then should I modify "aminoacids.hdb" and "aminoacids.rtp" to
add OH (hydroxyl) and water parameters?


2014-04-01 11:03 GMT+03:00 Ahmet yıldırım <ahmedo047 at gmail.com>:

> Firstly, I will change ffnonbonded.itp and ffbonded.itp. Later?
>
>
> 2014-04-01 10:37 GMT+03:00 Ahmet yıldırım <ahmedo047 at gmail.com>:
>
> Dear users,
>>
>> Please see the file from the link:
>>
>> http://www.google.com.tr/url?sa=t&rct=j&q=&esrc=s&source=web&cd=1&cad=rja&uact=8&ved=0CC0QFjAA&url=http%3A%2F%2Fpubmedcentralcanada.ca%2Fpicrender.cgi%3Fartinstid%3D1482211%26blobname%3DNIHMS61946-supplement-File002.pdf&ei=DGs6U560PMHxhQejyIDABg&usg=AFQjCNGUfMCQZYegoRpLGg5D9GjpFsPCxQ&sig2=vr6-1syRClNsDmFdMlWyXw&bvm=bv.63934634,d.ZG4
>>
>> I want to add table 1 and table 2 parameters to amber force field. How can
>> I achieve it?
>>
>> --
>> Ahmet Yıldırım
>>
>
>
>
> --
> Ahmet Yıldırım
>



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