[gmx-users] Minimization in vacuo

Tsjerk Wassenaar tsjerkw at gmail.com
Thu Feb 23 11:02:25 CET 2006

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.




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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