david-martini

Hi every body. I read almost all of the comments, but I couldn't built my .itp file. There is any body to build .itp and .gro files for me. this...

Hi Tristan Thanks for your reply. As you recommended I break it into 2 smaller fragments. It woks, but I cant understand why it don't build bead with S prefix...

Hi Dear Tristan I attached my result. Is it valid? Thank you so muche On Fri, Jun 21, 2019 at 8:57 PM Tristan Bereau wrote: > Your molecule is too...

Hi Dear Tristan This is a reminder. Would you please guide me? Thanks On Fri, Jun 21, 2019, 8:24 PM Ghorbi jamal wrote: > Hi Dear Tristan > > I...

Hi Dear Tristan I coarse-grained Benzene and 5-phenylvaleric acid molecules. you can see results: *5-phenylvaleric acid* ;;;; GENERATED WITH auto-martini ; INPUT SMILES: OC(=O)CCCCc1ccccc1 ; Tristan Bereau (2014) [moleculetype] ;...

Hi Tristan Thanks for your reply. As I said previously, I break my molecule into 2 smaller fragments. It works, but I can't understand why it don't build bead with...

Hi Tristan Its really different!! No, I didn't use refactor branch. How to use it? Thanks

Hi I run this comment (git checkout refactor) in terminal, but I get error: fatal: Not a git repository (or any of the parent directories): .git

Hi Tristan I clone repository from the github page. It works. Thanks for your help and thank auto-martini. GENERATED WITH auto_martini.py ; None ; Tristan Bereau (2014) [moleculetype] ; molname...

Hi Dear Tristan I clone repository from the github page and use refactor branch. Why auto_martini.py can't build the .map file!? I need map file. How do I build it?...