[gmx-users] Minimization in vacuo

[Mahnam]

In the name of God
Hello dear Tsjerk A. Wassenaar 
Tanke you very much for your guide. I want to do only energy minimization 
and not MD after it.Must I use  ffG43b1 and emtol for cg lesser of emtol for 
steep .? When do we must use ffG43b1.?
Thank you very much in advance
Institute of  Biochemistry  and  Biophysics (IBB)
Tehran University 
P.O.box 1417614411
Tehran 
Iran 



-----Original Message-----
From: "Tsjerk Wassenaar" <tsjerkw at gmail.com>
To: "Discussion list for GROMACS users" <gmx-users at gromacs.org>
Date: Thu, 23 Feb 2006 11:02:25 +0100
Subject: Re: [gmx-users] Minimization in vacuo


Hi Institute of Biochemistry and Biophysics (or can I say IBB? :) ),


On 2/23/06, Mahnam < mahnam at ibb.ut.ac.ir > wrote: 

In the name of God
Hello gmx users :
I want to do energy minimization in vacuo .Must I select ffG43b1 and emtol 
for cg lesser of emtol for steep similar to " GROMACS Tutorial for Drug ? 
Enzyme Complex ".?

If you're going to do a simulation afterwards in solution, don't bother. 
ffG43b1 is for running simulations in vacuum, energy minimization is just to 
get rid of these bad contacts in the structure. 



Thank you very much in advance
Institute of  Biochemistry  and  Biophysics (IBB)
Tehran University 
P.O.box 1417614411
Tehran 
Iran 


And talking about nettiquette.., please sign your posts. That way, we know 
just that bit more about who we're dealing with and how to address you.

Cheers,

Tsjerk

-- 

Tsjerk A. Wassenaar, M.Sc.
Groningen Biomolecular Sciences and Biotechnology Institute (GBB)
Dept. of Biophysical Chemistry
University of Groningen
Nijenborgh 4 
9747AG Groningen, The Netherlands
+31 50 363 4336
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