ligpargen
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A repository for tutorials and FAQ's about LigParGen
[X ] I believe this to be a bug with LigParGen ## Issue Information Software name & Version : LigParGen local version ## Expected Behavior Entered the SMILES of linear...
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...
- [ x ] I believe this to be a bug with LigParGen ## Expected Behavior Acetone (or any ketone) SMILES CC(=O)C -> topology with three angles around central carbon...
- [ x] I believe this to be a bug with LigParGen - [ ] This is a feature request ## Issue Information Software name & Version : LibParGen Server...
- [X ] I believe this to be a bug with LigParGen - [ ] This is a feature request ## Issue Information Software name & Version : Gromacs 2018.7...
Using the web server on multicyclic molecules, the OpenMM .xml file contains some torsions that have all of the force constants = 0.00000. A simple example is DABCO (smiles=C1CN2CCN1CC2) for...
Hi, I used LigParGen locally and I have encounter an error like this with my system: $ LigParGen -p opt.pdb -r UNL -c 0 -o 0 Warning!! 1.Cannonicalising Input MOL/PDB...
I believe this to be a bug with LigParGen ## Issue Information Software name & Version : LigParGen server from website Method: I am a first time user of this...
I am using LigParGen Server for generating OPLS-AA Force Field parameters for small organic molecules. I have doubt regarding dihedral parameters. I am taking parameters from .key file. Energy expression...
- [x] I believe this to be a bug with LigParGen - [ ] This is a feature request ## Issue Information Software name & Version : Method: ## Expected...
