How to create topology file for amorphous silica?

User discussions
1

GROMACS version: 2019
GROMACS modification: No

Dear gromacs users,

I have a pdb file containing drug molecules and amorphous silica. I want to do md simulation of this system using gromacs. How to create topology file for silica?

Best

2

My system is as follows:

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3

Hi, which force field are you going to use to simulate the silica substrate? Depending on the answer, the creation of a topology file may be either difficult or impossible.

4

Hi. Thanks for your answer.

What is your suggestion? Interface? CLAYFF? CVFF?

Which one is the best for my system. Please consider drug molecule being in my system.