Question: receiving error in lammps.py: atoms order mismatch between residue definition and gro file

[Bellsthescientist]

Hi,

I've been struggling with this for a while and I don't know what the issue is. My first atom in gro file is TiA and my residue definition in [atoms] is also TiA. Where am I going wrong? I will attach all relevant files below. I cannot seem to complete the conversion. dotgrofile.txt residue.txt

OTHER: BonesFFitp.txt topfile.txt defaultsitpfile.txt nonbondeditp.txt bondeditp.txt originalpdb.txt

[hernanchavezthielemann]

Hi Bell sorry... since you did not tag me in the conversation, I did not receive any notification, thus I didn't notice this question until now. Please let me know if you are still looking at this. Best, Hernan.

[meghaparashar2]

Dear @hernanchavezthielemann I also am struggling with the same issue and not able to complete the conversion.

Here are the files bonitp.txt forcefielditp.txt mchitp.txt nbitp.txt topology.txt

Can you please help with this?

Thanks, Megha