I am working on combining cellulose and polymer fibres. Cellulose can be parameterized using Charmm or OPLS force field. For the polymer fibre I used Atb to get the structure which used the Gromos force field. Now while combining I am facing a lot of errors. Can anyone help me or suggest a different route ?
Dear Sangeeta Sankhla
In general you should never mix force fields.
I am no expert in cellulose etc, but the route is choosing a force field that can describe all the molecules you need and stick to it. If cellulose is OK in both CHARMM and OPLS, take also the parameters for the polymer fiber in one of these two force fields and proceed with that.
Thank you Nicola Piasentin , even I came to this conclusion. I am trying to generate topololgy of the polymer using LigParGen. I think it will work.
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