[gmx-users] Re: converting parmbsc0 dihedrals to RB function
alanwilter at gmail.com
Fri Apr 9 12:23:04 CEST 2010
Thanks! and sorry, you don't need to look the code, just use it when trying
amb2gmx and case you noticed something suspect I would be glad to be
informed. So no need to waste your time other than when *really* needing to
Your solution is what I have in mind and what I am doing to test.
On Fri, Apr 9, 2010 at 11:00, <gmx-users-request at gromacs.org> wrote:
> Hi Alan,
> I have no experience with acpypi, so I can't tell which one does better,
> or why... rdparm not being needed, that would be a strong point.
> Unfortunately, I'm running a bit short of time at the moment, so I can't
> really spend a lot of time looking into unknown codes, hope you
> understand... Nevertheless, the modifications are straightforward : if the
> phase of the dihedral in question is different than 0 or 180, then you
> should print the 3 dihedrals as type 1 - and converting the units -,
> instead of combining them as RB. I did not do anything else to amb2gmx.
> best of luck,
Alan Wilter S. da Silva, D.Sc. - CCPN Research Associate
Department of Biochemistry, University of Cambridge.
80 Tennis Court Road, Cambridge CB2 1GA, UK.
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