[gmx-users] Re: [gmx-developers] AMBER (parm96) force field & hydrogen/termini database
lindahl at stanford.edu
Thu May 2 19:08:47 CEST 2002
Actually we probably have this covered already - I've been cooperating
with Vijay Pande here at Stanford to get Gromacs into folding at home, and
they are willing to do the work to implement at least the all-atom
protein versions of OPLS-aa, CHARMM and AMBER.
I've modified the topology format the last couple of days to support
separate bonded and non-bonded atom types, and it is also possible to
define dihedraltypes from all for atoms, or even with wildcards, so it
should be quite straightforward - I've asked a couple of questions about
wildcarded types in OPLS to Bill Jorgensen, but once that's settled they
will get to work on the other forcefields.
The only problem with the termini database as far as I see it is to
determine the atom types to use for the changed atoms, right?
If you're interested in hacking pdb2gmx it would be very nice if we
could implement automatic generation of improper dihedrals!
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