Dear gromacs users, I am simulating carbon nanotubes in GROMACS. So far I have only simulated straight CNTs. Now I'd also like to simulate CNTs with bending deformities. I have generated a bent .pdb of my nanotube structure and the simulation runs without any error (I have run the energy minimization and the structure after energy minimization is quite okay).
But my problem is as soon as I run the simulation, the bent CNT goes straight within a few pico seconds. Is this because of my forcefield (I have only considered a bond length of 0.1418 nm in my forcefield.itp file)? How can I solve this problem? Thanks in advance. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
