VMD-L Mailing List

From: Vermaas, Joshua (Joshua.Vermaas_at_nrel.gov)
Date: Thu Aug 24 2017 - 18:11:13 CDT

You mean text like "type CEL1 CEL3"? Or is CHARMM literally looking at topologies rather than the atomtype? In VMD, you could identify sp2 carbons regardless of their atomtype with something like: "name \"C.*\" and numbonds == 3"

-Josh

On 08/24/2017 05:06 PM, Arthur Vale wrote:
Specifically I want to substitute selection texts such as "chem cel1", "chem cel3", "chem cl" and so on that are possible in Charmm for some tcl/vmd equivalent if possible.

-Arthur
________________________________
From: Arthur Vale
Sent: Thursday, August 24, 2017 4:55 PM
To: vmd-l_at_ks.uiuc.edu<mailto:vmd-l_at_ks.uiuc.edu>
Subject: Selection Text for two C atoms with a double bond

Dear All,

Charmm has a nice selection text that allows one to select all C=C pairs (two carbons with a double bond). Is there any way to do this is tcl/vmd?

Thank you in advance,

Arthur