h a wrote:
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.
So where would one go to find an atomtype? If you were to enter your
$GMXLIB directory and 'grep CR61 *' it will print out all the
occurrences of this atom type. It will tell you what force field it
belongs to and what the atom type is.
-Justin
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 <http://home.iitk.ac.in/%7Eharshith>
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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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