Fwd: [gmx-users] Hi...

[Navratna Vajpai]

Hi all..
I wrote this mail yesterday. But could not receive any reply till  
now. So if someone can suggest something about it. That would be nice.
Best regards
Nav

Begin forwarded message:

> From: Navratna Vajpai <navratna.vajpai at unibas.ch>
> Date: September 13, 2006 10:32:21 AM GMT+02:00
> To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> Subject: [gmx-users] Hi...
> Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
>
> Dear All
> Hi..
> This is in regard to your previously replied mail regarding the use  
> of GROMOS96 or OPLS-AA or AMBER force field.
> As you said it depends upon the users taste which one to use. This  
> means that the three on a broad manner should give convergence of  
> the analyzed data set.
> Infact from my simulation runs using oplss-aa and gromos96, I  
> didn't found that. I tried using the GROMOS96 and opls-aa force  
> field on my small peptides for a period of 20ns and found that with  
> opls-aa even the phi-psi combination of the individual amino acids  
> were incorrect. Actually this always puzzled me to make a choice  
> for the Force field.  The rest of the script was unchanged for the  
> two runs.
> Could you please comment on the above results? Is there any way  
> really to judge which force field is to be chosen for particular  
> type of analysis?
> Best regards
> Nav
>
> *******************************************
> Navratna Vajpai
> Ph. D student in Prof. Grzesiek's laboratory
> Department of Structural Biology
> Biozentrum, University of Basel
> Klingelbergstrasse 70,
> CH-4056
> Basel, Switzerland.
> Phone- +41 61 267 2080(O)
> 	       +41 78 744 0810(M)
>
> navratna.vajpai at unibas.ch
>
>
>
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*******************************************
Navratna Vajpai
Ph. D student in Prof. Grzesiek's laboratory
Department of Structural Biology
Biozentrum, University of Basel
Klingelbergstrasse 70,
CH-4056
Basel, Switzerland.
Phone- +41 61 267 2080(O)
	       +41 78 744 0810(M)

navratna.vajpai at unibas.ch



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