-MolWorks- Integrated Software Tool for Molecular Design (Free!!) 2006-02-01T02:38:29Z * Molecular Design * Pre/Post Interface to Gaussian/Q-Chem/MOPAC/GAMESS * Estimate Properties of the Molecules * tag:www.molworks.com,2007:/en//5 Movable Type Copyright (c) 2006, 大橋バン MolWorks Programs 2006-02-01T02:38:29Z 2006-01-06T05:49:46Z tag:www.molworks.com,2006:/en//5.72 2006-01-06T05:49:46Z Please select your computational system ... 大橋バン Programs Please select your computational system and download the corresponding program.

Windows98/Me/NT/2000/XP

Linux

MacOS (8.1-9.2.2)
※ Version 1.8 is only available for MacOS (8.1-9.2.2)

MacOS X (10.1)
※ Version 1.9 is only available for MacOS X 10.1

]]> Formats for downloading MolWorks 2006-02-27T04:32:00Z 2006-01-06T02:32:14Z tag:www.molworks.com,2006:/en//5.71 2006-01-06T02:32:14Z You can download the MolWorks from this ... 大橋バン Form You can download the MolWorks from this page.

Please fill in the form below , then download the software.
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]]> Function of building up molecules 2006-01-31T05:33:42Z 2005-12-28T03:10:02Z tag:www.molworks.com,2005:/en//5.70 2005-12-28T03:10:02Z You can easily build up 2D molecules in... 大橋バン Detail Description ]]>

You can easily build up 2D molecules in the Molecule Window of MolWorks by using a mouse. You can also build up reasonable 3D molecules using the clean-up function and can change the atomic symbol and the bond order.

]]> You can easily build up 2D molecules in the Molecule Window of MolWorks by using a mouse. You can also build up reasonable 3D molecules using the clean-up function and can change the atomic symbol and the bond order.
You can select wire style or ball & stick style for molecular display.

Let's build up the acetaldehyde molecule as an example.

1. Start MolWorks and select "New" from the "File" menu.

2. The Molecule Window is shown.

3. If you click in the Molecule Window, a carbon atom is shown, If you now move the cursor, a white line from the carbon atom is shown.

4. If you click on the Molecule Window, the second carbon atom is connected to the first carbon atom with a single bond (as shown). You can click and draw a third carbon atom the same way. The "C-C-C" molecule is drawn.

5. Click the second carbon atom again while the white line from the third carbon atom is displayed.

6. The bond connecting the second atom with the third atom is changed from a single bond to a double bond. The "C-C=C" molecule is shown.

7. Let's change one carbon atom to an oxygen atom. Click the "Edit" menu and select "Atom" from the "Select" pull-down menu.

8. Click the third carbon atom. The selected atom is shown as the yellow circle. If you select "Oxygen" from the "Atom Type" menu, the selected atom is changed from a carbon to an oxygen.

9. If you click , hydrogens are added to the molecule automatically. If you click , the molecule is approximately optimized.

]]> Traditional Prediction Case 2006-02-23T08:50:41Z 2005-12-27T09:59:59Z tag:www.molworks.com,2005:/en//5.69 2005-12-27T09:59:59Z In order to examine the possibility of t... 大橋バン Traditional Prediction Case]]> In order to examine the possibility of the neural network property estimation system and to prepare for new functions, we examined the property estimation expressions below.

◆ Boiling Point
◆ logP ( octanol/water partition coefficient )
◆ Solubility ( solubility in water)
◆ pKa (dissociation constants in water)
◆ Tg (glass-transition temperature)
]]> Pre/Post functions for Quantum Chemistry Software 2006-02-14T07:26:11Z 2005-12-27T04:53:35Z tag:www.molworks.com,2005:/en//5.68 2005-12-27T04:53:35Z MolWorks prepares the interface for well... 大橋バン Detail Description ]]> MolWorks prepares the interface for well-known quantum mechanics programs, like Gaussian, GAMESS, Q-Chem and MOPAC.

]]> MolWorks prepares the interface for well-known quantum mechanics programs, like Gaussian, GAMESS, Q-Chem and MOPAC.
You can select the keywords and options for calculation from the menu. After you save the input file for calculation, it is very easy to submit the calculation on your own PC*1. MolWorks also provide CNDO/2 engine, so you can calculate charge distribution and display molecular orbitals with the graph of energy level. (*1 MolWorks doesn't include Gaussian/GAMESS/Q-Chem/MOPAC engines.)

Let's make an input file for Gaussian and analyze it's output file.

1. First, build a molecule for calculation (Please see here for further details).
Select "Interface" from the "MO" pull-down menu.

2. The Simplified Setting frame is shown. If you select the "Gaussian" radio button and click the "Save Input File" button, you can save a basic input file for Gaussian (HF/STO-3g, Single Point Calculation).

3. If you click the "Advanced..." button in the Simplified Setting frame, the MO frame will be shown. You can set up and save any calculation conditions input files in this frame. Please run Gaussian program with the saved input file.

4. Next, let's analyze the output file.

5. Select "Open" from the "File" pull-down menu.

6. The Open frame is shown. Select "Gaussian Output File (*.out, *.log)" from "Files of Type;". Select the output file of Gaussian and click the "Open" button.

7. The calculated molecule, conditions, results (selected important information) and the diagram of molecular orbitals are shown. If caluculation type is frequency, spectrum information are also shown.




]]> Functions for Properties Estimation 2006-02-14T07:42:09Z 2005-12-27T03:28:13Z tag:www.molworks.com,2005:/en//5.67 2005-12-27T03:28:13Z MolWorks has the capability to estimate ... 大橋バン Detail Description ]]> MolWorks has the capability to estimate the properties of the molecules based on "Group Contribution Method ( Joback method )" and "Principle of Corresponding States".

]]> MolWorks has the capability to estimate the properties of the molecules based on "Group Contribution Method (Joback method*1)" and "Principle of Corresponding States". You can estimate the properties within a several seconds. MolWorks can calculate BP, FP, Tc, Pc, Vc, omega, density, vapor pressure and so on. Quick estimation of these properties will help you to focus the target molecules.
(*1 Joback, K. G., “S.M. thesis in chemical engineering”, Massachusetts Institute of Technology, Cambridge, Massachusetts, 1984.)

Let's estimate the properties of an acetaldehyde molecule.

1. Build up an acetaldehyde molecule. (Please see here for further details)

2. Select "Estimation" from the "Properties" menu. The Estimation frame is shown.

3. If you click the "Calculate" button in the Estimation frame, the Functional Groups frame and the Joback Properties frame are shown.

4. The Functional Groups frame shows the number and kind of fragments used for estimation. In this case, one of the "-CH3" and one of the "O=CH-" are counted.

5. The Joback Properties frame shows calculated values such as BP, MP, Tc and so on.

6. If you click the "Show" button in the Estimation frame, the Properties Graph frame will be shown. This frame shows the temperature dependency graph of vapor pressure.

]]> Chemical Engineering 2006-02-14T07:43:19Z 2005-12-27T02:25:38Z tag:www.molworks.com,2005:/en//5.66 2005-12-27T02:25:38Z Based on estimated properties of pure co... 大橋バン Detail Description ]]> Based on estimated properties of pure components, you can apply the PVT diagram of not only pure component but also mixtures. You can simulate any ratio of 2 pure components.

]]> Based on estimated properties of pure components, you can apply the PVT diagram of not only pure component but also mixtures. You can simulate any ratio of 2 pure components.

Let's get the PVT diagram of acetaldehydes and benzenes mixture.

1. First, build up an acetaldehyde molecule and a benzene.

2. Next, calculate properties of these molecules. (Please see here for details.)

3. Select the "PVT" tab in the Estimation Frame. Then select "Molecule1" for "First Molecule" and "Molecule2" for "Second Molecule". (Molecule1: acetaldehyde, Molecule2: benzene)

4. If you clicke the "Calculate" button in the "PVT" tab, the PVT diagram will be shown.

5. If you change the number of "Mol Ratio." in the "PVT" tab, you can simulate at the specified ratio.

]]> Property Estimation 2006-02-24T05:48:25Z 2005-12-26T06:22:51Z tag:www.molworks.com,2005:/en//5.65 2005-12-26T06:22:51Z Property estimation is the technology fo... 大橋バン Related Technology]]> Property estimation is the technology for calculating molecular properties from several molecular information.

]]> Property estimation is the technology for calculating molecular properties from several molecular information.
You can get the predicted property values from calculation before synthesyze molecule and measure it's property values.This function will help you get the property of a molecule and to find target molecules having desired properties.

The property estimation schemes are required for easy-to-use, high speed and high quality. We selected the Neural Network technology in order to satisfy these requirements and constructed several property estimation schemes. A Neural Network can produce any property estimation scheme based on the method of learnig.

We have produced high quality property estimation schemes, such as boiling point, logP, solubility, pKa and Tg, for organic molecules using a neural network.

]]> Group Contribution Methods 2006-02-24T04:56:12Z 2005-12-26T05:49:17Z tag:www.molworks.com,2005:/en//5.64 2005-12-26T05:49:17Z Group contribution methods are the metho... 大橋バン Related Technology]]> Group contribution methods are the methods of molecular property estimation from the information of groups which construct the molecule.

]]> Group contribution methods are the methods of molecular property estimation from the information of groups which construct the molecule.

We have selected the group contribution method as the input of the neural network. This selection means that users can estimate molecular properties by using only the information of the type and number of groups which construct the molecule. In addition, other information obtained from two dimensional structural information, such as structural isomer information (cis and trans etc.), is given as necessary. The additional information about a molecule will increase the accuracy of property estimation.

]]> Neural Network Methods 2006-02-24T05:37:00Z 2005-12-26T05:46:36Z tag:www.molworks.com,2005:/en//5.63 2005-12-26T05:46:36Z The concept of a neural network (NN) is ... 大橋バン Related Technology]]> The concept of a neural network (NN) is to develop a simple mathematical model of the human brain. A neural network is expressed as the network model that consists of neurons and weights which connect each neuron. This network is the function that derives the result corresponding to the teaching process from input data.

]]> The concept of a neural network (NN) is to develop a simple mathematical model of the human brain. A neural network is expressed as the network model that consists of neurons and weights which connect each neuron. This network is the function that derives the result corresponding to the teaching process from input data.

The learnig process adjusts the weights of connections between neurons for the purpose of getting the output relevant to specified input signals. If you want to make the property estimation system, the molecular geometry information are used for the input data. The training data, such as well-known molecular geometry information and properties, are used for the learnig process.

The trained neural network is the function that extracts the relationship between molecular geometry information and physical property values. You can calculate the unkown molecular properties which are not used for the learnig process and get it's estimation properties based on the relationship that is learned.

Because the neural network system is represented by a non-linear function, it can provide efficient estimation functions even if there are difficult properties, which can't be represented by a linear function like multiple regression.

]]> 2006. MolWorks+G will be available 2006-02-14T07:12:00Z 2005-12-21T01:30:23Z tag:www.molworks.com,2005:/en//5.62 2005-12-21T01:30:23Z MolWorks+G including grid technologies w... 大橋バン News MolWorks+G including grid technologies will be available. Features of MolWorks+G
MolWorks+G has same function of MolWorks2.1. MolWorks+G is an integrated software tool for molecular design based on Grid Computing. Grid technology equipped on MolWorks+G realizes the execution of scaleable molecular simulation. You can draw a new molecule on your PC at bench side and execute large scale molecular simulation on a Super Computing facility via Intra or Internet.
Please see here for details. ]]> 2006. MolWorks2.1 will be available 2006-02-02T01:05:05Z 2005-12-21T01:23:25Z tag:www.molworks.com,2005:/en//5.61 2005-12-21T01:23:25Z MolWorks2.1 will be available.... 大橋バン News MolWorks2.1 will be available. New Functions
○　Z-matrix function
○　Numerical data of the PVT diagram are shown

Bug Fix
○　The reading error of Gaussian03 frequency calculation's file will be fixed]]> 2006.02. MolWorks Home Page was renewed. 2006-02-27T02:55:47Z 2005-12-21T01:17:42Z tag:www.molworks.com,2005:/en//5.60 2005-12-21T01:17:42Z We renewed MolWorks Home Page.... 大橋バン News We renewed MolWorks Home Page. 2006.02.27. We renewed MolWorks Home Page. Overview of MolWorks+G 2006-01-31T05:57:44Z 2005-12-13T02:07:23Z tag:www.molworks.com,2005:/en//5.59 2005-12-13T02:07:23Z ◆Overview of MolWorks+G MolWorks+G has s... 大橋バン MolWorks+G]]> MolWorks+G has same function of MolWorks2.1. MolWorks+G is an integrated software tool for molecular design based on Grid Computing. Grid technology equipped on MolWorks+G realizes the execution of scaleable molecular simulation. You can draw a new molecule on your PC at bench side and execute large scale molecular simulation on a Super Computing facility via Intra or Internet.

◆What is Grid technology?
Gird technology is expected to provide solutions for wide requirements from Computer Aided Molecular or Materials design. CAMD requires a Large variety of computer resources, which are available by a grid function of flexible computer facility allocation. Seamless access to computational resources is also realized by Globus Toolkit of globally distributed. To use these advantages, MolWokrs+G provides simple GUI environments.

◆Features of MolWorks+G
MolWorks+G provides users with many functions required to execute computational chemical simulations on the Grid environments.
・Creating Input Data for the simulation
・Creating a Proxy for certification
・Job Controls
・Job submission to a user specified host
・Check the job status
・File transfer through Grid FTP

◆Grid technologies of MolWorks+G
We use the Java Cog Kits and Globus Tool Kit technologies for implementing gird functions. MolWokrs+G execute grid jobs through these libraries. MolWorks+G bridges the gulf between the grid environment and applications. User can use the applications easily on the grid environment by using only the GUI of MolWorks+G and does not need to mind how to use the functions or commands of Globus Tool Kit.



Conceptual diagram of MolWorks+G


Conceptual diagram how to use MolWorks+G

]]> MolWorks Download 2006-01-23T07:07:56Z 2005-11-10T05:28:10Z tag:www.molworks.com,2005:/en//5.58 2005-11-10T05:28:10Z You can download MolWorks from this page... 大橋バン Download]]> You can download MolWorks from this page.
MolWorks which you are going to download excludes Techical Support.

If you would like to see the "Software Installation Guide", please click here.

MolWorks Software License Agreement

License Information
The MolWorks program and all resources in the MolWorks application files and its manual are Copyright by Best Systems Inc (BSI) with all rights reserved worldwide. Information in this document is subject to change without notice and does not represent a commitement on the part of BSI.

Both these materials and the right to use them are owned exclusively by BSI. Use of these materials is licensed by BSI under the terms of a software license agreement.

Trademarks
Molworks is a trademark of Best Systems Inc (BSI).

BSI End-User Agreement for Software Products
Important: This BSI License Agreement ("Agreement")is a legal agreement between you, the end user (either indivisual or entity), and Best Systems Inc("BSI") regarding the use of BSI software products, which may include computer software, the associated media, any printed materials, and any "online" or electronic documantation. By installing, copying or otherwise using any BSI software products, you signify that you have read the BSI License Agreement and agree to be bound by its temrs.If you do not agree to the Agreement's terms , promptly return the package and all its contents to the place of purchase for a full refund.

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I hereby understood above Software License Agreement and I

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