Re: [Rdkit-discuss] PDB file that can be read in Gromacs

On Thu, 14 Mar 2019 13:19:00 -0600 Phuong Chau wrote: > Could anyone tell me any possible solution to solve this problem? 1. Go to ligand expo search @ http://ligand-expo.rcsb.org/ld-search.html 2. Search for UNL and consider the topology of an "unknown ligand". The solution is to fiter your s

[Rdkit-discuss] PDB file that can be read in Gromacs

Hello everyone, I want to generate gromacs topology of a substance (a single chemical) which has a pdb file generated by RDKIT from SMILES representation of that substance (MolToPDBFile). However, when I input the pdb file generated by RDKit, it showed the error of "Residue 'UNL' not found in resi