[gmx-users] Avoiding parameterization step
likhonnaser at hotmail.com
Tue Mar 11 11:38:36 CET 2008
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?
> 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
> 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,
> gmx-users mailing list gmx-users at gromacs.org
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php
Free games, great prizes - get gaming at Gamesbox.
More information about the gromacs.org_gmx-users