[gmx-users] Hessian matrix calculation

[David van der Spoel]

Collins Nganou wrote:
> Dear Users.
> 
>   Greetings.
>  
> I want the perform hessian matrix with mdrun by option -mtx nm.mtx,
> But I didn't receive a out put nm.mtx
> I run this command after minimization of my structure.
> 
> Can you help me to understand why  mdrun  didn't give  me  a  output  
> nm.mtx
> for Hessian but only traj.trr.
> 
did you set integrator = nm in your mdp file?

> thanks a lot for your help
> 
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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