VMD-L Mailing List

From: Jan Saam (saam_at_ks.uiuc.edu)
Date: Tue Mar 11 2008 - 05:40:06 CDT

Dear Nicolas,

which version of Gaussian did you use?
If you send me your Gaussian logfile I can try to find out what the
problem is.

Jan

Nicolas Floquet schrieb:
> 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
>
> 

-- 
****************************************
Dr. Jan Saam
Theoretical and Computational Biophysics Group
Beckman Institute
University of Illinois
405 N. Mathews Ave
Urbana, IL 61801
Phone: (217) 244-1928
Fax:   (217) 244-6078
saam_at_ks.uiuc.edu