[gmx-users] Avoiding parameterization step

Gerrit Groenhof ggroenh at gwdg.de
Tue Mar 11 10:16:51 CET 2008

> Hi All User,
> I have been wondering whether it is advisable to avoid parametrization step by freezing the atoms in MD
> simulation.
Depends on what you want to do.

 You most likely would still need the charge distribution, which is the 
most difficult part of the parametrization part usually.
 Bonded interactions can often be guessed by comparing to known residues.

> With regards, 
> Abu 

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