VMD-L Mailing List
From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Aug 11 2015 - 03:54:19 CDT
I have to amend my post. On doing Molefacture again, applying modifications
to all atoms (types, charges, and bond orders) and saving a xxx_tmpmol.xbgf
file with specific name (other than saving psf/pdb/top), all my changes
were saved and the file could be resumed with vmd and molefacture.
Simultaneously, a non-requested file Molefacture_tmpmol.xbgf was saved,
which did not save my changes.
On Mon, Aug 10, 2015 at 7:25 PM, Francesco Pietra <chiendarret_at_gmail.com>
> For a new molecule, selected entirely for molefacture in vmd 1.9.2, I set
> atom types and charges, derived from CGenFF, to only some atoms, intending
> to resume molefacture later to bring it to completion (and submit to
> ffTK). The partial work was saved as .xbgf file, which is confusing me as
> the changes were not saved. Apparently, I have misinterpreted how to carry
> out that.
> thanks for advice
> francesco pietra