Pradyumn Sharma

Hi I am attaching the sdf files of molecules and also the itp and gro files I got using your script. On Tue, Oct 30, 2018 at 3:31 PM Tristan...

Hi So I had similar query. I was trying to get parameters for dodecanol which is having 13 heavy atoms and what I got using auto_martini was **;;;; GENERATED WITH...

What I am getting using smiles string is : ;;;; GENERATED WITH auto-martini ; INPUT SMILES: [H]OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] ; Tristan Bereau (2014) [moleculetype] ; molname nrexcl DODE 2 [atoms] ; id...

Sure. Thanks a lot for the explanation. I have understood the difference now. Comment - The script is very useful :)