[gmx-users] (no subject)

Atom News atomnews at hotmail.com
Tue Mar 5 19:45:49 CET 2002


I'am a new GROMACS user. I start to simulate a peptide. The pdb file of the 
peptide is taken from MOLDEN. The coordinates of atoms are defined in the 
unit of A^o. I converted these to nm (GROMACS's unit) but after energy 
minimization, I got a very large energy and the minimization did not 
converge. Can anyone offer a help?


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