Sidra Ashraf

2 Questions 5 Answers 0 Followers

Questions related from Sidra Ashraf

How to do CHARMM to GROMACS conversion?

I have generated a .str file from .pdb file using CGenFF server. But whenever I try to convert the .str file to gromacs specific topology using: python3 cgenff_charmm2gmx_py3_nx2.py JZ4...

25 August 2020 4,119 3 View

During ligand preparation I obtained CHARMM format file from CGenFF and now i want to get gromacs format file. Why following error occurs ?

Command: python cgenff_charmm2gmx.py jz4 jz4_fix.mol2 jz4.str charmm-mar2019.ff Error: Traceback (most recent call last): File "cgenff_charmm2gmx.py", line 47, in import networkx as nx...

21 August 2020 5,572 5 View