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xplor

Xplor-NIH Home

Installation

  • download xplor-nih-VER-db.tar.gz and xplor-nih-VER-Linux_x86_64.tar.gz and extract to /home/usr/share as user “xuelab”
  • Install it
./configure -symlinks /home/usr/bin
  • rename xplor-nih-VER as xplor-nih (just personal preference; it can also make the soft link in bin/ more general)
  • run ./configure to generate the xplor command and helper commands.

Explicit solvent

Python interface

Start python interface (2 methods)

  • xplor -py (ctrl+D to exit, same below)
  • pyXplor (I created a symbol link called pyxplor)

Tips

  • Disu patch for charmm22 force field will results in error messages: cannot find 1HG and 2HG. Solution: modify charmm22/topallh22x.pro and change 1HG into 1HG1, 2HG into 2HG1 in Preresidue DISU. After that you could find the Preresidue-DISU is consistant with topology files in charmm pakage :)
xplor.txt · Last modified: 2024/03/14 03:21 by 127.0.0.1