[gmx-users] deletion of some water molecules

Dallas Warren Dallas.Warren at monash.edu
Wed Sep 1 01:32:15 CEST 2010

What happened when you tried that command?


If you ran the command, tried it, and check the output to see if it is
what you want, you would be a long way head of waiting hours or more for
someone on the emailing list to reply with a response.


Catch ya,

Dr. Dallas Warren

Medicinal Chemistry and Drug Action

Monash Institute of Pharmaceutical Sciences, Monash University
381 Royal Parade, Parkville VIC 3010
dallas.warren at monash.edu
When the only tool you own is a hammer, every problem begins to resemble
a nail. 


From: gmx-users-bounces at gromacs.org
[mailto:gmx-users-bounces at gromacs.org] On Behalf Of leila karami
Sent: Wednesday, 1 September 2010 12:46 AM
To: gmx-users
Subject: [gmx-users] deletion of some water molecules


Dear Erik Marklund 


thabks for your attention


I want only have water molecules being in 1.5 nm of solute in final
frame (20000 ps)


I used following command: trjorder -f *.xtc -s *.tpr -n *.ndx -o *.gro
-r 1.5 -b 20000

is it true?




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