[gmx-users] rmsf question

Andrei Neamtu neamtuandrei at gmail.com
Mon Mar 15 08:45:22 CET 2010

Dear Mark,

Thank you very much for your response.

What I meant was to obtain a RMSF plot form PDB mediated on each
residue and to compare with a RMSF plot mediated on each residue
obtained from a MD trajectory.
I do not compare a frame from PDB with a frame from MD trajectory.
So, in the PDB file each 'frame' (MODEL) in the NMR file has the same
order and number of atoms.
This is also true for the MD trajectory.

In the end i compare the two plots to see if the residues along the
chain have comparable 'flexibility'

Is necessary in this case to have a correspondence between the order
of atoms in PDb and in MD trajectory?
In this sense the comparison makes sense? (I mean if I do the residue mediation)

(The PDB is a NMR structure and so it has the hydorgen added and no
missing side chains. And, it has the same number of atoms as the gro
file generated with pdb2gmx. And also the same number of atoms in the
corresponding residues.)

Many thanks,

On Sun, Mar 14, 2010 at 3:16 PM, Mark Abraham <Mark.Abraham at anu.edu.au> wrote:
> On 14/03/2010 7:47 PM, Andrei Neamtu wrote:
>> Hi,
>> is there a rapid way to compute RMSF on an NMR ensemble from a PDB file?
> Yes, but that's not your problem, it seems :-)
>> g_rmsf needs a .tpr file.
> Not true. Inspect the lines in g_rmsf -h describing the file types suitable
> for -f and -s. This is a fairly general GROMACS phenomenon.
>> This is OK with the MD trajectories but if I
>> want to compare MD ensemble one with the NMR RMSF ensemble
>> fluctuations from the original PDB this is not possible.
> That can be a trickier proposition. You need at least the atom order to
> correspond to make such a comparison.
> If the original atom names are suitable for defining the default groups,
> then you might be in business. Otherwise, you'll need to construct suitable
> input for -s (and maybe -n), and see if it matters whether different atom
> names in -f matter.
> Mark
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