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 residue topology database".
The general idea is: Input: Name of a substance (single chemical) Output: pdb file of the substance and the topology file of its susbtance that can be read/run by Gromacs. Could anyone tell me any possible solution to solve this problem? Thank you so much for your help. Phuong Chau Smith College '20 Engineering and Data Science Major
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