How to change parameters in (.str) from CGenFF

User discussions
1

GROMACS version: 2020.01
GROMACS modification: Yes/No
Dear gromacs users

I have generated the topology for a small molecule using CGenFF website but when I visualize the (.str) file I see that the param penalty=98.0000 and the charge penalty= 76.212.

I have read that a way to improve the parameters is to run a gaussian calculation and then change the parameters from the gaussian output.

My question is how could I do this? I try to download the tutorial from CGenFF website but just contains the scripts. I am looking for a good explanation or steps to follow.

Kindly,

Lazaro

2

Look at http://ffparam.umaryland.edu/ and the tutorials given there. This isn’t really a GROMACS issue.

3

Thank you very much Dr. Lemkul. I will look at it for sure

Kindly, Lazaro