[gmx-users] Choosing water molecules and box type and dimensions

zeineb SI CHAIB zeineb-14 at hotmail.com
Fri Apr 29 14:21:22 CEST 2016


I'm working on a protein and two cofactors and one substrate, I have too simulate all this system on GROMACS. I'm in the first stage: choosing a force field, box type and dimensions, water molecules...etc. 

I would like to know more about the water molecule types (I looked on the internet but I didn't find much informations) (what is the difference between them, according to what I should choose a type..etc) and the box type and dimensions that I should choose? 

Thank you in advance for your help. 




More information about the gromacs.org_gmx-users mailing list