Zahra Alavi

2 Questions 2 Answers 0 Followers

Questions related from Zahra Alavi

GROMACS MD run is taking a month! How to fasten it?

Hi all, In an attempt to reproduce the simulations in https://www.nature.com/articles/srep08405#:~:text=However%2C%20in%20the%20case%20of,into%20a%20phosphorprotein%20interaction%20domain. I'm...

01 October 2023 4,682 3 View

Cgenff_charmm2gmx IndexError: list index out of range?

I created the .str file for my ligand (7LD) by uploading the .mol2 file on CGenff. When executing: python cgenff_charmm2gmx.py 7LD 7LD_fix.mol2 7LD.str charmm36-feb2021.ff I get the...

13 June 2021 6,033 2 View