The software tag has no wiki summary.
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28 views
Make CaMnO3 crystal structure with Avogadro
The question is exactly as the title suggests .. i can't figure out how to make bonds between unit cells. Any help?
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0answers
26 views
Do you use an electronic lab notebook? [closed]
As I said; do you use an electronic lab notebook? If so, which one, and if not, why? I'm trying to design my own notebook and am looking for neat features that people think are useful, or things to ...
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1answer
35 views
Mol file of Morphine
I am using the Morphine mol file and I'm attempting to create a matrix which contains a table of the atoms and how they bond similar to a ball and stick format.
In the mol file bond block listed ...
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0answers
28 views
What Free Linux-Compatible Software Exists for the 3D Virtualisation of Biologic Proteins and Peptides? [closed]
What Free Linux-Compatible Software Exists for the 3D Virtualisation of Biologic Proteins and Peptides such as Receptors, Transporter Proteins and Peptides (e.g. $\beta$-endorphin)?
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1answer
38 views
Are there computer searches for new theoretical minerals in a similar vein to Folding@Home or SETI@Home?
As a surprise gift to a friend I would like to discover a new theoretical mineral and have it named after them. I have some understanding that not all minerals have been discovered, and some minerals ...
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1answer
38 views
Tool that generates electrostatic maps of molecules?
Do you know any tools that generate electrostatic potential 2d maps of the molecules as an image?
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0answers
36 views
What's an Effective Software For Writing Out Synthesis Steps? [duplicate]
What's an effective Software For Writing Out Synthesis Steps that Works on Linux?
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1answer
46 views
Software/server for calculation of protonation states of small molecules depending on pH
For docking calculations at different values of pH, I am working with flavonoids and would like to know about any software/server that can prepare ligands depending on the pH. Up to now I read about ...
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78 views
Prediction of solubility (from chemical structure) at different pHs
I would like to know What is the best method for predicting the water solubility (and in other solvents) of a compound given its molecular structure at different pHs. What I know now is based on the ...
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1answer
35 views
Which Chemical Database Software Are Available?
By chemical database software I mean software with similar functionalities to Instant JChem in that they have a large database of different compounds and have the basic capabilities you, or at least I ...
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1answer
44 views
Chemical software for solving reactions [closed]
I'm looking for a software which can solve chemical equations. For example something like this (given with result):
\begin{align}
\ce{CH4 + 2O2 & → CO2 + 2H2O} \\
\ce{C3H6 + HCl & → ...
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3answers
2k views
How do I type a simple chemical equation in Microsoft Word?
How do I type a simple chemical equation in Microsoft Word? I can do subscripts, but long arrows are harder - they do not align with the text. Also, if I want to show a delta above the arrow for heat, ...
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0answers
42 views
Non linear curve fitting softwares [closed]
I am doing some experiments and i got exponential scatter plot as result. I have to find equation for that plot;so for that purpose i want to first fit my exponential plot. Can you give list of any ...
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0answers
33 views
How can I view 3D molecules? [closed]
I want to visualize some concepts like covalend bonds,
hybridization,
resonance structure,
isomers.
I want some software recommendations or help, on how can I visualize these to improve my ...
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1answer
919 views
Software for chemical reaction simulation [closed]
I wonder, what software packs / environments are available for chemical reaction simulation. The goal is to learn or just rehearse some basic knowledge in chemistry. I suppose there should be some to ...
4
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1answer
88 views
What does the ZZE tag in an Chemical Table file refer to?
I have a number of Chemical Table files which include a "M ZZE" tag in the properties block.
For example, in Galactobuxin, I have:
M ZZE 1 31 23
In ...
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0answers
44 views
How can I update a map/mesh and coordinates in a PyMol session file?
I have a PyMol session file I was using to create my figures. It contains a protein and ligand broken into several groups of atoms with a fair bit of overlap. There are also a few meshes built from ...
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1answer
204 views
What software is used to generate the PDB molecule of the month images?
What software does the PDB use to generate these "cel-shaded" protein models with outlines around foreground atoms?
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3answers
90 views
How can I perform structure alignment on an inorganic species?
I'm attempting to perform atomistic optimal structure alignment on an inorganic species. Can anyone point me in the right direction to software or a technique for performing this?
There exists a wide ...
5
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1answer
94 views
Is the Springborg 6D phase space model used in modern molecular orbital modeling?
In a series of papers in the early 1980s, Michael Springborg explored an interpretation of the Wigner phase space function as an electron density in a six-dimensional $(q,p)$ phase space. He applied ...
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2answers
171 views
A Chemdrawing software? [closed]
I would like to know about a Chemdrawing sotware for 2-d molecular structures. it should be mainly linux based (but if it supports other OS's then that would be great)
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3answers
264 views
What software can calculate aqueous solution equilibria?
What software is available out there to calculate the equilibrium in a set of reactions in aqueous solution? In particular, I'm interested in software general enough to simulate things like titration ...
