1. Why use this server?
The input file to be submitted for CPMD calculations requires various sections of which the &ATOMS section lists the coordinates of all the atoms of the same element together which is not an easy job for the user to do. This job becomes extremeley difficult and monotonously tiresome when it has to be done for a series of molecules to be studied. This server makes this work easy.
2. What is CPMD?
The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. (For more info click here)
3. Do I need to register/log in?
It is not a prerequisite to register or log in to use this server. The name provided would appear in the &INFO section of the output file generated.
4. What input files can be submitted to this server?
At present, only files in the mol2/pdb format can be processed by the server.
5. How to save the *.inp file generated?
Click the download button at the bottom the page displaying the contents of the *.inp file generated. Right-click on the page and save it with .inp extension (Mozilla Firefox). The *.txt file extension is to be removed to get the *.inp extension (Google Chrome). In case the 'save as' option does not appear on right-click (IE Browser), copy the contents of the page and paste it in a notepad/wordpad file and then save the file with the desired name and .inp extension. The way the file is downloaded and saved depends on the internet browser used and the settings applied therein.
6. What if the Jmol visulization fails?
Java support is required for Jmol visualization. The file generation process is not interrupted by the Jmol applet errors.
The input file to be submitted for CPMD calculations requires various sections of which the &ATOMS section lists the coordinates of all the atoms of the same element together which is not an easy job for the user to do. This job becomes extremeley difficult and monotonously tiresome when it has to be done for a series of molecules to be studied. This server makes this work easy.
2. What is CPMD?
The CPMD code is a parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics. (For more info click here)
3. Do I need to register/log in?
It is not a prerequisite to register or log in to use this server. The name provided would appear in the &INFO section of the output file generated.
4. What input files can be submitted to this server?
At present, only files in the mol2/pdb format can be processed by the server.
5. How to save the *.inp file generated?
Click the download button at the bottom the page displaying the contents of the *.inp file generated. Right-click on the page and save it with .inp extension (Mozilla Firefox). The *.txt file extension is to be removed to get the *.inp extension (Google Chrome). In case the 'save as' option does not appear on right-click (IE Browser), copy the contents of the page and paste it in a notepad/wordpad file and then save the file with the desired name and .inp extension. The way the file is downloaded and saved depends on the internet browser used and the settings applied therein.
6. What if the Jmol visulization fails?
Java support is required for Jmol visualization. The file generation process is not interrupted by the Jmol applet errors.
