[molpro-user] optimization restart

Zdenek Futera futera.zd at centrum.cz
Wed Apr 1 10:37:13 BST 2009


I try implement interface between Molpro (ver. 2006.1) and Amber in
order to do QM/MM calculations (it is script based system similar to
ChemShell). During QM/MM optimization I calculate energy and gradients
on some structure then I change these gradients according to QM/MM
scheme and then I need to restart Molpro from these gradients and
compute new structure.
I found out that gradients are saved in restart file 1 in record 700 and
I can rewrite them there. Is it possible to restart from this changed
file 1, read coordinates and gradients and compute only new coordinates?
I guess I have to change source code, because when I try restart OPTG
procedure new gradients are calculated from the last structure in file
1. Is there any easier way than change the source code? And if not which
part of the source code should I change to do it in easiest way? Could
you please give me an advice?

Best regards

Zdenek Futera

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