From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Mon Jun 04 2018 - 12:03:22 CDT

Indices are guaranteed to be sequential. Resids are not. Internally, the loops that assemble the output iterate over atomic indices, so if your resids are out of order (as seen by "$sel get resid"), your rmsf output will be too. If you wanted to resort them, by some other metric, the "lsort" command with the -indices option can be used to reorder your data.

-Josh

On 2018-06-04 10:58:35-06:00 Peter Mawanga wrote:

Hello Joshua
Although that should usually be the case, but sometimes the residues are not in the sequential order (as per the index output).
However, they (residues) do form a contiguous block of residue numbers for a particular molecule (as they are expected to), which could be further verified by adding additional selection parameter(s), such as: resname, segname, name etc., to ensure the output is in a neat sequential format and correct.

On Mon, Jun 4, 2018 at 10:16 PM, Vermaas, Joshua <Joshua.Vermaas_at_nrel.gov<mailto:Joshua.Vermaas_at_nrel.gov>> wrote:
Hi Peter,

The order is the exact same as the output of "$sel get index", which will be in sequential index order.

-Josh

On 2018-06-04 10:34:26-06:00 owner-vmd-l_at_ks.uiuc.edu<mailto:owner-vmd-l_at_ks.uiuc.edu> wrote:

Hello to all
Is there any way of printing the "residue" number or atom "index" along with the "rmsf" output?
"measure rmsf" generates single row values and I want to know (or rather be sure) the order in which they are being written in the output file.

--
Cheers
Peter
--
Cheers
Peter