Nine Rivers

1. by default, while using cff91, 1-2, 1-3 pairs are excluded. But 1-4 pair is considered as nonbond pairs. This is valid for both vdW and electrostatic interactions.

I occasionally got this error while running some mpi programs. I could not find the exact reason. Even when I google it, it seems no relevant explanation of it. By investigating the codes with debugger, I notices some data in the memory are huge, when I correct them, the error information was gone too. Therefore [...]

DeinoMPI is an implementation of MPI-2 for Microsoft Windows. DeinoMPI is a derived work from MPICH2 provided by Argonne National Lab.  By starting with the MPICH2 code base DeinoMPI inherits a stable and complete implementation of the MPI-2 standard.  DeinoMPI heavily modifies the original code base and does not rely on anything from Argonne National [...]

A Windows shared folder can be mounted automatically with correct setting in /etc/fstab. The method introduced in this post allows Samba mounting with logon credentials but only visible to the root and specified user.

Modify config_inc.php and add 12345678$g_enable_project_documentation = ON; $g_smtp_host = ‘localhost’; $g_window_title = ‘SimuWorld Bugtracker’; $g_logo_image = ‘images/mantis_logo.gif’; $g_favicon_image = ‘images/favicon.ico’; //The following line add two custom menu items with different access level controls //The contants used here can be found in ./core/constant_inc.php, e.g. DEVELOPER, ANYBODY etc. $g_main_menu_custom_options = array( array( "WebSVN",DEVELOPER,’url_to_websvn’ ),array( "test", ADMINISTRATOR,” ) [...]

To get subversion+apache2 work on Debian is not very difficult. Basically including the following steps (ref: this post):

Virtualbox支持客户机和宿主机之间共享目录，但是根据版本不同，会有些问题。例如对于3.1.x版本，windows XP host和Debian guest组合下，VBox自己的共享目录（写入）性能极差甚至报错（本人遇到）。其实，在客户机和宿主机之间共享文件的还有一些其他方式，例如可以通过ftp或samba，二者都支持所有操作系统下的共享，但是相比之下samba更具优点，因为在Windows和Linux下都可以把Samba共享目录映射为本地磁盘目录。

1. Change the default keyboard shortcuts to ctrl+c and ctrl+v. They are more common shortcuts on most OS. 2. Highlighting texts and Middle mouse button clicking will do copy/paste. These are similar to the operation in PuTTY where right mouse button click is used.

After a fresh installation everything seems work fine on my Debian. But for a non-root user, the volume control widget on the gnome desktop shows a little red cross, and there is no sound. It’s good if you hate playing music while you are working. However, in case you want it, there is a simple [...]