[gmx-users] Gromacs help

Tuhin Samanta samantatuhin1991 at gmail.com
Mon Aug 4 07:14:00 CEST 2014

Please tell me how i will use g_select command as i am simulating only
water molecules not any other reference molecule is there in my system but
i want to select a water molecule, and chose all water molecule within 0.4
nm around it, can you please tell me the proper command as i am getting
error with this command-

 g_select -f npt_ir.gro -s npt_ir.tpr - select '"Nearby water" resname SOL
and within 0.4 ' -n indexg1.ndx -on indextrial.ndx
eroor message  is that :

Invalid command line argument:
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

Tuhin Samanta

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