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!

Ben

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.
> [Mark
> still had a "-0" and no negative sign for the fourth atom....]
>
> ...dac
>
>
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