AMBER Archive (2009)
Subject: Re: [AMBER] Specifying improper dihedrals
From: Ben Roberts (roberts_at_qtp.ufl.edu)
Date: Wed Jun 17 2009 - 14:17:12 CDT
Hi Dave and Mark,
That was exactly what I tried just after sending my email - and it
seemed to work ok (insofar as at least I didn't get complaints from
sander afterwards). But I'd put the negative sign on the "new" fourth
atom, as you suggest, Dave.
Thanks for your help!
On 17/6/2009, at 1:56 p.m., David A. Case wrote:
> On Wed, Jun 17, 2009, Mark Williamson wrote:
>> In short, my solution was to reverse the atom index
>> order in the dihedral:
>> 20088 20094 20091 -0 44
>> would become
>> 0 20091 20094 -20088 44 <---dac change
> I've corrected(!?!) Mark's email concerning the revised dihedral.
> still had a "-0" and no negative sign for the fourth atom....]
> AMBER mailing list
AMBER mailing list