[gmx-users] Water model => amber port to gromacs

[Justin A. Lemkul]

Chih-Ying Lin wrote:
> HI
> Here are the links.
>  Water model => amber port to gromacs
> 
> http://www.gromacs.org/pipermail/gmx-users/2007-June/027817.html
> 
> http://www.gromacs.org/pipermail/gmx-users/2007-June/027823.html
> 
> http://www.gromacs.org/pipermail/gmx-users/2007-June/027840.html
> 
> 
>  The two steps are shown on the above links.
>  1. #include ffamber_tip*p    in the .top file
>  2. include an #ifdef_FF_AMBER statement in tip*p.itp
> 
> Should I also #include ffamber99.itp in the .top file?
> 
> 

You always have to call the force field at the beginning of your .top, or else 
grompp will not know which parameters to apply to the atoms in your system.  I 
would suggest a thorough read of Chapter 5 in the manual for how all of this works.

-Justin

> Thank you
> Lin
> 
> 
> 
> 
> 
> 
> Chih-Ying Lin wrote:
>> Hi
>> Water model => amber port to gromacs
>>
>> The two steps are shown on the archive.
>> 1. #include ffamber_tip*p    in the .top file
>> 2. include an #ifdef_FF_AMBER statement in tip*p.itp
> 
> If you want others' opinions for free, please provide links - and test
> them first to see that you've linked to the content, and not some
> wrapper page/frame! :-)
> 
>> Should I also #include ffamber99.tip in the .top file?
> 
> "tip" does not equal "itp" :-)
> 
> Mark
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-- 
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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