--
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot___
Avogadro-Discuss mailing list
Avogadro-Discuss@l
> Does this function stop working? It used to work fine, but when I tried it in
> these two days, I got nothing. No error, no warning, and no result.
The NIH server changed somewhat. The feature is fixed in the
soon-to-be-released version 1.2.
In the meantime, you can download files from the NI
Subject: Re: [Avogadro-Discuss] (no subject)
If I build a molecule from “File” > “Import” > “Fetch by chemical name…”, how
exactly is the molecule built?
The structure is fetched via the NIH molecular resolver:
https://cactus.nci.nih.gov/chemical/structure
How much can I trust th
Dear Mike, if you do not believe UFF and MMFF optimizations, you can
use some of the extensions in Avogadro and do some QM GeoOpt
calculations. Avogadro has extensions to many QM programs, NWchem, and
Gamess are free. GeoOpt in NWchem with DFT B3LYP should give you good
geometry if you have less
> If I build a molecule from “File” > “Import” > “Fetch by chemical name…”, how
> exactly is the molecule built?
The structure is fetched via the NIH molecular resolver:
https://cactus.nci.nih.gov/chemical/structure
> How much can I trust the bond angle or bond length building this way?
Person
Dear Avogadro users,
If I build a molecule from "File" > "Import" > "Fetch by chemical name.",
how exactly is the molecule built? How much can I trust
the bond angle or bond length building this way?
Thank you very much.
Best regards,
Michael
Did you adjust the unit cell dimensions to match your desired periodicity?
If not, you won't get a meaningful structure out.
See Geoff's suggestion about importing the crystal. That method should have
the unit cell preconfigured to what you're looking for.
On Thu, Oct 30, 2014 at 3:59 PM, Rajan K
Hi,
I am trying to build graphene using Avogadro. I tried the following steps:
1. Draw six carbon with alternate single and double bonds.
2. Optimize geometry.
3. Add unit cell
4. Build super cell
As a final structure, I got carbon molecules randomly connected to each
other.
Please help me where
Hi Rajan,
On Thu, Oct 30, 2014 at 10:07 AM, Rajan Kumar
wrote:
> Hi,
>
> I want to build graphene sheet in Avogadro.
> I am able to build a hexagonal cell of the graphene structure. But when I
> create a super cell, a message pops out "The document is currently a
> isolated molecule. you need to
Hi,
I want to build graphene sheet in Avogadro.
I am able to build a hexagonal cell of the graphene structure. But when I
create a super cell, a message pops out "The document is currently a
isolated molecule. you need to create a unit cell"
Please help me out here.
Thanks
Rajan Kumar
Indian Ins
Hi Avogardro user
I'm new in Avogadro. I just downloaded it for building input file for GAMESS
but I have a problem in $DATA group I can't make S,P,D.F distribution, can any
one help me?
Nagat
--
Keep Your Developer Sk
11 matches
Mail list logo
