ligpargen issues

Results 71 ligpargen issues

Sort by recently updated

Error when generating topology for Chloride anion

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

Usmanovsky

networks version causing 'node' attribute error

Hi! Getting this error: ``` AttributeError: 'DiGraph' object has no attribute 'node' ``` I am running with python 3.8 and networkx 2.4 looks like needs a patch to be **'nodes'**...

punkpony

The online server does not work

I found that I cannot use the LigParGen Server online, it has no response after I submitting the molecular file. Even I click the “Sample Benzene”, there is no response....

ALANLI0258

[feature request] interface for molecule > 200 atoms by submitting QM files

- [ ] This is a feature request Dear LigParGen developers, I want to simulate a large organic molecule (>200 atoms), but current version of LigParGen can only deal with...

fhh2626

Force field for H+ and OH-

Hi I want to get OPLS force field for H+ and OH-. but when I submit a molecule it gives me just Error. why? Thank you,

mj-rezayani

The atomtype opls_800 not found.

Hi Users During Protein-Ligand simulation, Gromacs shows the error [ atomtypes ] not found which i lately removed from the itp file. but even from the atoms list, gromacs shows...

drrahulsuresh

Invalid Order for Atomtypes in The Server Generated .itp File

**Issue Information** Software name & Version : Gromacs 2020.2 Method: oplsaam.ff force field Command: gmx grompp -f ions.mdp -c solv.gro -p topol.top -o ions.tpr Error: _Fatal error: Syntax error -...

MikeBie

Issue Generating Topology Files for Saccharinate Anion

Hi, There is an issue generating the topology files for saccharinate anion. I have tried the SMILE code: C1=CC=C2C(=C1)C(=O)NS2(=O)=O and the mol file but still couldn't get the input files...

peiyinlee