For context, I am trying to simulate a helical peptide with PEG attachment on the Cys residue. For the first time, I am trying to use cgenff but it fail miserably because the helical structure is changing completely. For another attempt, I try to manually patch cgenff on PEG part and the rest of peptide will be charmm36. But I don’t know why it also fails but a part of helical structure is still intact. Anyone has any idea to resolve it? Especially the S-PEG bonding, it’s hard to deal with it. Any tutorial I need to go through? I’m still undergrad student and this is my first time to deal with this problems. I mostly deal with unmodified structure so this is hard 🥲

Thanks in advance 🙏

Hey guys , Iam Karthik from India . Iam a bsc ( ug) student . Planning for Computational chemistry. I have zero knowledge in coding stuff , Is their any one who could help me by providing a roadmap for Computational chemistry , including all the skills from scratch to advanced . Also suggest a me a good laptop

NOTE: Iam from non maths background.