[gmx-users] RB Dihedrals with ffamber96 in Gromacs 4.5.3?
Mark.Abraham at anu.edu.au
Tue Jan 11 23:05:56 CET 2011
On 12/01/2011 2:50 AM, RJ Nowling wrote:
> Hi all,
> This is my first time posting to the list, so please excuse any
> ignorance on my part. I'm preparing a few test systems using Gromacs
> 4.5.3 with the ffamber96 forcefield. When I use gmxdump on the
> resulting tprs, I see Proper Dihedrals but not RB Dihedrals. Does
> ffamber96 use RB Dihedrals and is it an expected result to not contain
> RB Dihedrals? For reference, I'm preparing DHFR and a ww mutant.
Check out the contents of the [dihedraltypes] section of
$GMXLIB/share/top/amber96.ff/ffbonded.itp in context of manual Table
5.5. When preparing topologies for new systems, knowledge of chapter 5
of the manual will never go astray.
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