search

leelasd / ligpargen

A repository for tutorials and FAQ's about LigParGen
http://traken.chem.yale.edu/ligpargen/
20 stars 17 forks source link

Unable to get FF parameters for IT-4Cl (C94H78Cl4N4O2S4) #53

Open Yuta-Yoshimoto opened 4 years ago

Yuta-Yoshimoto commented 4 years ago

Dear LigParGen developer,

I am Yuta Yoshimoto, from Department of Mechanical Engineering, The University of Tokyo.

I tried to generate FF parameters for IT-4Cl (C94H78Cl4N4O2S4), but the web server returned an error message.

First, I started with a following SMILES string: CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc5cc(C=C6C(=O)c7cc(Cl)c(Cl)cc7C6=C(C#N)C#N)sc5c32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2c-4sc3cc(/C=C4\C(=O)c5cc(Cl)c(Cl)cc5C4=C(C#N)C#N)sc23)cc1

Then, I tried MOL and PDB files, but anyway I got an error message. I would really appreciate it if you would give me some advice.

Sincerely, Yuta Yoshimoto

nasrola-hyt commented 4 years ago

Hi Yuta , I’m nasrola and working on my Ms project I have the same problem, my error is “ time out” (something like that). can you find an alternative way to generate .itp file?

Yuta-Yoshimoto commented 4 years ago

Hi Nasrola,

No, I couldn't find the solution. I decided not to go with LigParGen.

Yuta

nasrola-hyt commented 4 years ago

On Fri, Apr 17, 2020 at 09:12 Yuta Yoshimoto notifications@github.com wrote:

Hi Nasrola,

No, I couldn't find the solution. I decided not to go with LigParGen.

Yuta

— You are receiving this because you commented. Reply to this email directly, view it on GitHub https://github.com/leelasd/ligpargen/issues/53#issuecomment-615037965, or unsubscribe https://github.com/notifications/unsubscribe-auth/APGXWWGKYXWT3YDFFHOFROTRM7M3VANCNFSM4LG2PQVA .

Hi Yuta, Could you help me a little more on this? I’m so confuse and I miss my path. I want to generate an itp file. Best regards

Nasrola