VMD-L Mailing List

From: Nicolas Floquet (nicolas.floquet_at_univ-montp1.fr)
Date: Tue Mar 11 2008 - 02:39:05 CDT

Dear VMD users,

i actually try to design some parameters for a new Aminoacid residue to
further perform MD simulations with NAMD.
Using paratools as an interface, i run the optimization process with
Gaussian successufully.
However when i want to read the output to compute the hessian matrix,
the program failed (file format not recognized). The output is a
gaussian log file. Does someone has encountered the same problem ?

Nicolas Floquet
CNRS researcher
Faculty of pharmacy
Montpellier, France