[gmx-users] Avoiding parameterization step

Abu Naser likhonnaser at hotmail.com
Tue Mar 11 11:38:36 CET 2008


Hi Gerrit,

Thank you very much for your response. I am at the moment interested in doing conformational search.
Is there any good paper that explain nicely about doing the charge distribution calculation?

With regards,
> Date: Tue, 11 Mar 2008 10:16:51 +0100
> From: ggroenh at gwdg.de
> To: gmx-users at gromacs.org
> Subject: Re: [gmx-users] Avoiding parameterization step
>> 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.
> Gerrit
>> With regards, 
>> Abu 
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