How to edit parameters in ffnonbonded.itp file in gromacs

User discussions
1

GROMACS version:2022.4
GROMACS modification: Yes
I’m new to gromacs software.the non bonded parameters of research paper is different from ffbonded.itp file parameters for SCN anion.how to edit these.

2

You basically have to locate the folder containing the forcefield (if it’s one that included with gromacs, it should be in gromacs/share/top/), make a copy of it to include in your working directory, locate the ffbonded.itp file, add whatever parameters you need and use that forcefield. A good example to follow is the tutorial http://www.mdtutorials.com/gmx/membrane_protein/index.html which includes instructions for adding the parameters of a lipid to a gromos forcefield (the exact details would of course depend on the forcefield your using and parameters you’re trying to add).

3

Thankyou so much,I will try this.