[gmx-users] problem with energy minimization

[David van der Spoel]

On Wed, 12 Dec 2001, Geraudis Mustelier wrote:

>Hi
>
>I would like to refine a model obtained with modeling by homology technique
>from X-ray structures. So, I am treating to do an energy minimization. The
>parameter values in .mdp file are:



>;
>cpp                 =  /lib/cpp
>define              = -DPOSRES -DFLEX_SPC
 add this                       ^^^^^^^^^^    

Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
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