[gmx-users] How To Adjust the Ionizataion State

[Erik Marklund]

If using pdb2gmx, set one or some of the flags:
-ter
-lys
-arg
-asp
-glu
-gln
-his

31 jan 2007 kl. 08.55 skrev nur avneet:

> Dear All
>
> Please let me know how to adjust the ionization state of the amino  
> acid side chains and what is the default pH taken in Molecular  
> Dynamics.
>
> regards
> nur
>
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_______________________________________________
Erik Marklund, PhD student
Laboratory of Molecular Biophysics,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,	75124 Uppsala, Sweden
phone:	+46 18 471 4537		fax: +46 18 511 755
erikm at xray.bmc.uu.se	http://xray.bmc.uu.se/molbiophys


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