GROMACS version: 2023.1
GROMACS modification: No
I am using packmol for solvation and it it leading to get all solvent molecules of THF with same chain number.
Will that lead to any errors?
Best,
Jay
I don’t believe that would directly lead to any errors but I’d imagine it might make any troubleshooting you need to do later on a bit more difficult.
If you want to be completely sure, you could try setting up the system using gmx insert-molecules instead
It shouldn’t matter.
You just need to make sure the topology file for your system shows that you have a moleculetype named “THF” and then specify the number of THF molecules you have in the system under the “system” section (and of course you need to make sure your moleculetype entry for THF has the atoms in the same order as the resulting PDB file you are generating from packmol).