[gmx-users] Unneccessary bonding

abdullah ahmed abdullah_renk_ahmed at hotmail.com
Mon May 3 17:16:18 CEST 2010


I am a new user to GROMACS and so this question maybe somewhat naive. 

 My objective is to run a few steps of minimization on a PDB structure and then obtain the energy value. To do so I ran the procedure suggested in the tutorial called "speptide" using the .mdp file provided in this procedure.   

The structure I am using has two oppositely charged residues facing each other. The initial distance(3.2 A°) is such that ionic interactions should occur between them, thereby creating a low coloumb energy score after minimization/molecular dynamics (check by looking at the log-file). However, a covalent bond is being created between them instead. This should not be happening. 

Does anyone have any ideas on what may be happening and how I can fix it? 

If this information is not sufficient, please let me know, and thank you in advance.

Abdullah Ahmed 
Hotmail: Free, trusted and rich email service.
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