[gmx-users] Force field parameterisation
a.nash at ucl.ac.uk
Sat Aug 22 13:28:56 CEST 2015
I am trying to parameterise a new compound in Gromacs (theoretical
compound - my experimental collaborators are still trying to purify and
mass spec it) using the Amber 99sb force field. After asking about, I now
know that in Amber I would take my QM structure run antechamber (or R.E.D
tools) for partial charges and then parmchk2 for the bonded parameters. I
would then need to do *something* to get it in an .itp format.
I¹ve come a long way without need to use the Amber toolkit and I can¹t say
I want to start now (although I have just downloaded it). Can this be done
using anything Gromacs has to offer? Alternatively, does anyone know how
go from an Amber .lib file to an .itp file?
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