Dear Surjeet， The attachments is the code used to get the positions for each step in the MD run or geometry optimization. To compile it, just edit the compiler in the Makefile and hit make. And the obtained file SystemLabel.mkl can be read by molekel4.3 which can be download from the following link (the link is provided by http://wiki.tstutorial.dreamhosters.com/wiki/Main_Page)
ftp://ftp.cscs.ch/out/molekel/molekel_4.3/molekel4.3.linux.tar.gz The code I provided is a modified version of md2xsf (resides in Util/Contrib/APostnikov) which written by Postnikov. The code reads the .MD (or .ANI) and .XV to print in sequence the atom positions in mkl format which can be read by molekel4.3 (also it is human readable). Be careful, before using molekel4.3 to animate the process, you should tranlate the SystemLabel.mkl file from Unix to Dos. Hope it can help you. Best Guangping 2011-10-24 Guangping Zhang 发件人: Surjeet Chandel <skchand...@yahoo.in> 发送时间: 2011-10-24 14:55 主 题: [SIESTA-L] how to read MD file 收件人: siesta-l@uam.es dear siesta users I want to know the value of position and time at every time step. For this there is a problem in reading .MD file.How to read this file. thanks in advance. Surjeet K. chandel research scholar hpu Shimla
md2mkl.rar
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