ligpargen
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leelasd
A repository for tutorials and FAQ's about LigParGen
Would you tell me please how can I obtain gro and topology file for copolymer : PEO-PS contains 2 residues?
ATOM 1 O7N NAD B 1 -18.523 -4.437 19.312 1.00 20.63 O ATOM 2 C7N NAD B 1 -17.694 -4.517 20.210 1.00 18.83 C ATOM 3 N7N NAD B 1...
- [ ] I believe this to be a bug with LigParGen - [ ] This is a feature request ## Issue Information Software name & Version :LigParGen Method:LigParGen ##...
Hi Leela, I was trying to generate parameters for acetonitrile with smile code ("CC#N") and as well as with PDB. But getting error. While I tried the same thing for...
- [ ] I believe this to be a bug with LigParGen - [ ] This is a feature request ## Issue Information Software name & Version : Method: ##...
- [x] I believe this to be a bug with LigParGen - [ ] This is a feature request ## Issue Information This is an issue with the ligpargen web...
Hello all, We have tried using the server several times and followed the instructions but could not get the parameters for our structures. Please, can you help to generate oplsaa...
Hi Leela, I was trying to get parameters for fluorinated carbons/thiols. LigParGen give correct parameters for LJ, bond, angles (consistent with previous paper by Watkins and Jorgensen, J. Phys. Chem....
- [ ] I believe this to be a bug with LigParGen - [x] This is a feature request I wonder whether it is possible to allow molecules with net...
- [x] I believe this to be a bug with LigParGen - [ ] This is a feature request ## Issue Information Software name & Version: Gromacs 2016 Method: plain...