[gmx-users] G_RMS after Replica exchange

Tsjerk Wassenaar tsjerkw at gmail.com
Tue Sep 2 22:46:20 CEST 2008

Hi Ricardo,

Please give your exact command lines and the error you're refering to.
The way it is now, you provide too little information for us to assess
the origin of your problem.



On Tue, Sep 2, 2008 at 8:53 PM, Ricardo Soares <rsoares at fcfrp.usp.br> wrote:
> Hello everyone,
> I perform a simulation at 300K, then after 50 ns, I took the final structure
> and performed another one, but now at 274K. How can I compare this second
> trajectory's RMSD with the initial structure from the first simulation
> (300K)?
> If I compare with the first tpr file or the initial pdb file, I get an
> error. If I compare with the second simulation's tpr file, it is done, but
> the comparison is not with the T=0.
> Any ideas?
> Thanks!
> --
> ___________________________________________________________
> Ricardo Oliveira dos Santos Soares
> Post-graduation Student in Biological Physics
> University of Sao Paulo - USP
> Faculty of Farmaceutical Sciences of Ribeirao Preto - FCFRP
> Phone: 55 (16) 3602-4840
> Curriculum Lattes - http://lattes.cnpq.br/0777038258459931
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Tsjerk A. Wassenaar, Ph.D.
Junior UD (post-doc)
Biomolecular NMR, Bijvoet Center
Utrecht University
Padualaan 8
3584 CH Utrecht
The Netherlands
P: +31-30-2539931
F: +31-30-2537623

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