[gmx-users] NVT simulations for poylsaccharides in CHARMM36

Jivesh Madan jivesh.madan8 at gmail.com
Mon Jul 17 18:38:56 CEST 2017

Hey Justin
I'm not quite well-versed with the nvt.mdp file and its components. I'm
basically trying to simulate a 3 residue ( initial- AGI, middle- AGM, final
AGF)  non protein homopolymer  in CHARMM36 which requires changes to be
made in the nvt.mdp file accordingly. I'm attaching the .pdb, topol.top,
files of my molecule. Please guide me on the exact changes to be made in
the nvt file so I can proceed with my simulations in GROMACS.
Thank you.

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