CCL: Detecting non-covalent interactions
- From: "Henrique C. S. Junior"
<henriquecsj!^!gmail.com>
- Subject: CCL: Detecting non-covalent interactions
- Date: Sat, 2 Jul 2016 09:41:01 -0300
Sent to CCL by: "Henrique C. S. Junior" [henriquecsj*gmail.com]
Dear list,
I’m trying to use nciplot to detect a intermolecular interaction
between two monomers of the type [Cu(II)Cl2(L)2] (L is an inorganic
ligand). The supposed interaction is like this:
Cl-Cu-L-----Cl-Cu-L-----Cl-Cu-L and so on.
My input is as follows:
---
1
i08.wfn
INTERMOLECULAR 0.8
---
I have tried values from 0.8 to 1 in INTERMOLECULAR butnothing
happened, I’m just receiving blank files:
-rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08.dat
-rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08-dens.cube
-rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08-grad.cube
-rw-rw-r-- 1 henrique henrique 25 Jul 2 09:04 i08.nci
-rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08.out
-rw-rw-r-- 1 henrique henrique 0 Jul 2 09:04 i08.vmd
-rwxrwxrwx 1 henrique henrique 29M Jun 30 14:52 i08.wfn
Any help is much appreciated.
P.S.: If nciplot is not the right tool for the task of confirming an
intermolecular interaction, can you sggest a better one?