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thanks Dear Dr.Axel for your guidance

I like to use charmm 27 for whole system,but does charmm27 support PEG(polyethyelene glycol) polymer?I think charmm 27 inconsistencies with this polymer.please help me what can I do?because I have to do this simulation.

best regards

2

thanks Dear Dr.Axel for your guidance

I like to use charmm 27 for whole system,but does charmm27 support PEG(polyethyelene glycol) polymer?I think charmm 27 inconsistencies with this polymer.please help me what can I do?because I have to do this simulation.

This is a question for the charmm forums, not the lammps mailing list. lammps doesn’t care whether the parameters you feed it are meaningful or not. It executes what you ask it to do and you have to make sense of it.

But I am telling you now for the third time, that LAMMPS currently has no support for cross terms, so the correctness of your protein structure from the simulation will still be questionable. It looks like you need to have a proper in depth (and in person) conversation with someone who has a sufficient experience in MD simulations.

Axel