On 11/18/19 12:13 PM, Giuseppe R Del Sorbo wrote:
Dear Justin,
I want to make an index for the micelle, made od 60 molecules of SDS.
So, if I understand correctly, the SDS micelle does not contain all of
the SDS molecules in the system? That was not clear in your original
email. If that's the case, the only option is to specify the residue
numbers individually or to use gmx select with a geometric criterion for
the spatial coordinates that the micelle occupies. See "gmx help
selections" for examples.
-Justin
Thanks for the email.
Best,
Giuseppe
Il 2019-11-18 18:09 Justin Lemkul ha scritto:
On 11/18/19 11:43 AM, Giuseppe R Del Sorbo wrote:
Dear all,
In my simulation I have a lysine + micelle of SDS.
In the analysis, I want to find the spherical radial distribution
functions of methyl groups around the center of mass of the micelle.
I Know how to make the index for the methyl group, but how can I
make an index for the micelle?
The SDS molecules should already be a default group in the list of
available selections. You shouldn't even need a custom group for it.
-Justin
--
==================================================
Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.thelemkullab.com
==================================================
--
==================================================
Justin A. Lemkul, Ph.D.
Assistant Professor
Office: 301 Fralin Hall
Lab: 303 Engel Hall
Virginia Tech Department of Biochemistry
340 West Campus Dr.
Blacksburg, VA 24061
jalem...@vt.edu | (540) 231-3129
http://www.thelemkullab.com
==================================================
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