[gmx-users] Question about gold-S simulation

Hi, I saw Fatemeh's and others' posts regarding gold and S FF parameters. I have a few questions regarding this: 1. The vdW parameters for Au changed according to interaction atoms such as C, H, N, S, etc. However, I wonder, if the system includes both S and N, which interact with Au, then which

[gmx-users] Missing interactions error during alchemical free energy calculation

Hi, I had the following error while I ran alchemical free energy calculation. A list of missing interactions: LJC Pairs NB of452 missing 1 exclusions of 39702 missing 1 Molecule type 'Other_