On Wed, Mar 9, 2011 at 1:00 PM, Andrew Jewett <jewett.ai.gmail.com> wrote:
> 2) Near line 89 of ew_box.f, replace the following do loop:
>
> ! ...now rigidly translate molecule
> do iatom = 1,num
> i = i + 1
> x(1,i) = x(1,i) + xmolnu - xmol
> x(2,i) = x(2,i) + ymolnu - ymol
> x(3,i) = x(3,i) + zmolnu - zmol
> end do
>
> ---with:---
>
> ! ...now rigidly translate molecule
> do iatom = 1,num
> i = i + 1
> if ((ibelly /= 2).or.(irescalemask(n) /= 0)) then
> x(1,i) = x(1,i) + xmolnu - xmol
> x(2,i) = x(2,i) + ymolnu - ymol
> x(3,i) = x(3,i) + zmolnu - zmol
> end if
> end do
Drat. I pasted the wrong text here (should be "i" not "n"). That
line should have been:
if ((ibelly /= 2).or.(irescalemask(i) /= 0)) then
My apologies.
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Received on Wed Mar 09 2011 - 13:30:06 PST
