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 generate topology for water #83

Open ChiselledPeasant opened 3 years ago

ChiselledPeasant commented 3 years ago

Issue Information

Software name & Version : Method: Not sure what to write here, since my problem is that i can't generate an output on the LigParGen website.

Expected Behavior

I wanted to get a gro and top file for a water molecule, but none of my efforts were succesful.

Actual Behavior

I tried to give a SMILES code with O and [OH2] but neither worked. Also tried to use a pdb file, that I made with Avogadro, that didn't work either. I'm also sure my pdb was correct, sine i tried it with an NH3 molecule and in that case the website worked as intended

dchris28 commented 2 years ago

Referencing the OPLS-AA forcefield by the inventors of LigParGen, structure and topology files of several water models may be found at the following addresses:

Structure files Topology files