[gmx-users] Error with polymer surface modeling

[Peyman Yamin]

On Tuesday 01 July 2008 07:48, h a wrote:

what is the error?

> Dear users,
>
> I'm working on simulating protein interactions with polymer surface for
> tissue engineering applications.
>
> I have developed a primitive model of polymer surface of polystyrene using
> "genconf". I have obtained .gro and .itp files using prodrg. But now I
> face  error when I use grompp though I included the .itp in .top file! It
> says "atomtype CR61 is not found". Now I'm struck at this point from many
> days.
>
> Is it that I should add atom types to the ffG43a1nb.itp and ffG43a1bon.itp
> ? But then where should I get different parameters.
>
> Thank you for your help.
>
> Harshith Asuri,
> 3rd year UG student
> IIT Kanpur,
> http://home.iitk.ac.in/~harshith

-- 
Peyman Yamin
Lehrstuhl fuer Thermische Verfahrenstechnik
Universitaet Erlangen-Nuernberg
Egerlandstr. 3
91058 Erlangen
Phone: +49(0) - 9131 - 85 27671
Mailto: peyman.yamin at cbi.uni-erlangen.de