[gmx-users] Residue name

Dinesh Pinisetty dpinis1 at lsu.edu
Thu Feb 5 18:48:12 CET 2009

          I am trying to run a simulation using a surfactant and acetone molecules. I have residue name of "ACT" for my acetone molecule. When I perform energyminimization of my structure file, I end up having residue name of my surfactant all through the structure file. I have acetone.itp and surfactant.itp added to my directory and a path provided in my topology file. I am also using ffG53a5.itp file provided in GROMACS. Can anyone let me know possible mistakes. I was also wondering if there is any other place where I got to add the residue name of the acetone molecule. I did not have any problem when I ran my simulations with surfactant and water moleucle. But for water molecules, I used flexspc.itp provided in GROMACS. 

Any suggestions are greatly appreciated.

Thanking You,

More information about the gromacs.org_gmx-users mailing list