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Published 20 hours ago • verified publisher icon leelasd
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A repository for tutorials and FAQ's about LigParGen

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Parameters for decane and nitrate ion

- [ ] I believe this to be a bug with LigParGen - [x] This is a feature request ## Issue Information Software name & Version : Method: #Hi, How...

SaraMosalla avatar SaraMosalla

I am not getting topology file for my compound with below smiles format O(Cc1n(CCCCCCCCCCCCCCCC)nnc1)c1c(Cc2c(OCc3n(CCCCCCCCCCCCCCCC)nnc3)c(-n3nc4c(n3)cccc4)cc(C(CC(C)(C)C)(C)C)c2)cc(C(CC(C)(C)C)(C)C)cc1-n1nc2c(n1)cccc2

- [ ] I believe this to be a bug with LigParGen - [ ] This is a feature request ## Issue Information Software name & Version : Method: ##...

Muneeb-Aliyarhussain avatar Muneeb-Aliyarhussain

i have been trying to submit the pdb of a molecule with 66 atoms. LigPargen isn't accepting the input

I have a molecule with 66 atoms for which I need the opls-aa topology file. But unfortunately, LigPargen isn't accepting the PDB file. Kindly look into it. The following is...

sandeepdash1997 avatar sandeepdash1997

Q parm/Lib -Csp carbonyl vdw and dihedral

I believe this to be a bug with LigParGen ## Issue Information I generated parameters for the molecule attached to be used in Q6. I was surprised about the small...

fduarteg avatar fduarteg

Unable to generate topology with LigParGen for linear molecules.

- [x ] I believe this to be a bug with LigParGen - [ ] This is a feature request ## Issue Information Software name & Version : LigParGen ##...

hildasa avatar hildasa

Found residue ligand OXY

I submit PEO (100monomer) Found residue ligand OXY Unknown error. Please, check the input file. If you are not able to find the error, we suggests to use the SMILE...

molashahimaryam avatar molashahimaryam

3D Cordinates are not matching with the input pdb file

- [x] I believe this to be a bug with LigParGen - [ ] This is a feature request ## Issue Information Software name & Version : Method: ## Expected...

rkmishra3893 avatar rkmishra3893

References to parameter sources

- [ ] I believe this to be a bug with LigParGen - [x] This is a feature request It is often difficult or impossible to track down the source...

mattwthompson avatar mattwthompson

Found residue ligand UNK Unknown error. Please, check the input file. If you are not able to find the error, we suggests to use the SMILE code

Found residue ligand UNK Unknown error. Please, check the input file. If you are not able to find the error, we suggests to use the SMILE code

molashahimaryam avatar molashahimaryam

Found residue ligand UNK Unknown error. Please, check the input file. If you are not able to find the error, we suggests to use the SMILE code

I have 2 blocks copolymer :PEO-PS. When I submit the copolymer I have encountered with the Found residue ligand UNK Unknown error. Please, check the input file. If you are...

molashahimaryam avatar molashahimaryam

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A repository for tutorials and FAQ's about LigParGen

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