[gmx-users] Using a forcefield from NAMD

Ali Khan akk5r at virginia.edu
Mon Apr 21 21:08:29 CEST 2014


Hi,

I am interested in incorporating a nitroxide spin label into my protein
simulation. I want to use the Charmm36 force field, and to my knowledge
there is no force field for the MTSL spin label in charmm36 for gromacs.
What I do have is a charmm22 force field of the MSTL label from NAMD. Is
there a way to incorporate this NAMD force field into my gromacs
simulations.

Best Wishes,
Ali Khan


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