[gmx-users] Counting particles in a particular region
zhaoxiitc2002 at yahoo.com.cn
Fri May 6 03:07:33 CEST 2005
I want to calculate the number of water between protein and ligand in entire simulation process , I can not konw if your program is suitable for this question. Thank you!
Oliver Beckstein <oliver at biop.ox.ac.uk> 写道:> Dear sir : I am GMX user . I need your tool "g_occupancy"to calculate
> water number in certain region. Thank you in advance!
I'm not entirely sure what you want to count, and in which region, but you
could try some of the following:
- ask David Bostick for g_occupancy.c (or perhaps he had already posted
the code here or on the contributions page?)
- try to compile my g_count
(less general than g_occupancy)
- try to compile my gridcounter (for 3D densities, see
(Please take note of the remarks in
http://sansom.biop.ox.ac.uk/oliver/download/Gromacs/ with respect to
disclaimers, licensing, compiling and reporting bugs)
Oliver Beckstein * oliver at biop.ox.ac.uk
gmx-users mailing list
gmx-users at gromacs.org
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-request at gromacs.org.
Do You Yahoo!?
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users