Dear Users, I'm trying to obtain .gro and top files successfuly for my n-alkanes molecules and want to run md simulations both using oplsaa and Gromos96 force fields seperately. Then I will compare the results of two md runs. I think that I can generate itp files for Gromos96 force fields using prodgr server and use them for md. But I sholud write itp files for each molecules I want to use for oplsaa . Lets say that I produced itp files, How can I use for example two different itp files and generate a top file like in below. I'm confused about this. Could you give me the information about this procedure ?
Sincerely #include "ffoplsaa.itp" #include "molecule_A.itp" #include "molecule_B.itp" [ system ] packmol system [ molecules ] Molecule_A N Molecule_B N
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