On Thu, Aug 29, 2002 at 06:54:15AM -0400, Carlos Simmerling wrote:
> I put this in. Basically what it does is to carry out normal
> minimization as if imin were 1, but rather than getting coordinates
> from inpcrd it gets them from the trajectory file. It then carries
> out the minimization for each frame and reports energies.
I see. Is the trajectory file name supplied with the '-x' cmd line
option (in thos case input rather than output)? Can one also get the
final minimized structures?
Regards
Michael
--
Dr. Michael Jakusch
ETH - Swiss Federal Institute of Technology
Department of Applied Biosciences
Winterthurerstrasse 190
CH-8057 Zürich
Switzerland
Phone: +41.1.635 60 71
Fax: +41.1.635 68 84
email: michael.jakusch_at_pharma.anbi.ethz.ch
Received on Thu Aug 29 2002 - 04:56:12 PDT
