[gmx-users] Simulating Carbon nanotubes as finite systems in GROMACS

Sergio Manzetti sergio.manzetti at outlook.com
Fri Dec 5 16:47:54 CET 2014

Dear all, is there a procedure with respective conversion software to run a combination of carbon nanotubes (~10å long) with water in GROMACS with the GAFF force field?

Currently, PRODRG, ACpype, MKTOP and OBGMX all fail to make a topology of CNTs compatible with GAFF force field.



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